K
Kirill Blinov
بیشتر از Kirill Blinov
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.نصب
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 moleculaنصب
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.نصب
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.نصب
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, نصب
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 canنصب
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.نصب
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 Chemiنصب
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.نصب
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. <br><br>- Instantly re-calculate the spectrum while changing the structure; <br>- Email PDF report; <br>- Zoom in spectrum; <نصب
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 canنصب
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