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Kirill Blinov
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m/z EPA CompTox
m/z EPA CompTox5.0
Find chemical structure by exact mass (m/z) in EPA CompTox structures. Instant search in a database of more than 700,000 structures.
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Molecular Formula Generator
Molecular Formula Generator5.0
Generates full list of molecular formulae based on molecular mass (m/z value) and elemental composition. Specify m/z value, mass accuracy, possible element composition and double bonds equivalent; Generate complete list of molecular formulae (only first 1000 displayed); Share list of molecula
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Find Molecule
Find Molecule5.0
Find chemical structure by ¹³C NMR chemical shifts and monoisotopic mass (m/z of molecular ion). Instant search in a database of about 33 million known structures extracted from PubChem compounds database. Each compound has link to corresponding PubChem record.
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Trivial Names
Trivial Names5.0
Find organic compound by its name. Contains about 188K compounds from different sources. Most compounds have links to internet databases: PubChem, EPA CompTox, HMDB and ChEBI.
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Natural Products
Natural Products5.0
Find natural product by ¹³C NMR chemical shifts and monoisotopic mass (m/z of molecular ion). Instant search in a database of about 2.4 million natural products, natural product derivatives and “natural product-like” compounds. Most compounds have links to internet databases: PubChem, EPA CompTox,
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Orange NMR
Orange NMR4.6
App to predict 13C and 1H NMR spectra: draw a structure to see its spectrum. The accuracy of the algorithm is about 1.9 ppm for 13C and 0.21 ppm for 1H (RMSD=3.4 and 0.31 ppm correspondingly). The number of heavy atoms in structure to predict for free is restricted to 12 atoms. This restriction can
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Molecule
Molecule4.0
Simple modern chemical structure editor. Allow to draw and share chemical structure. MF, MW, Monoisotopic Mass and Elemental Composition calculated interactively during drawing.
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CompTox Mobile
CompTox Mobile3.8
Find chemical structure instantly by exact mass (m/z), ¹³C NMR chemical shifts, structure name or CAS Registry Number in a database of about 720,000 EPA CompTox structures. The Chemistry Dashboard is part of a suite of dashboards developed by EPA to help evaluate the safety of chemicals. The Chemi
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m/z
m/z3.6
Find chemical structure by exact mass (m/z). Instant search in a database of known structures with exact mass less than 340 Da (about 35 million) created from PubChem compounds database.
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1H NMR
1H NMR-
App to predict 1H NMR spectrum: draw a structure to see its spectrum. The accuracy of the algorithm is about 0.21 ppm (RMSD=0.31 ppm) obtained on a large independent dataset. - Instantly re-calculate the spectrum while changing the structure; - Email PDF report; - Zoom in spectrum;
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Orange NMR
Orange NMR-
App to predict 13C and 1H NMR spectra: draw a structure to see its spectrum. The accuracy of the algorithm is about 1.9 ppm for 13C and 0.21 ppm for 1H (RMSD=3.4 and 0.31 ppm correspondingly). The number of heavy atoms in structure to predict for free is restricted to 12 atoms. This restriction can
安装