chempirical

A 769662

C20H12N2O3SCAS 844499-71-4360.39 g/mol

Open in Covalent MOL file
SOHNNOHHO
NitrilePhenol

Properties

Molecular formula
C20H12N2O3S
Molar mass
360.39 g/mol
Exact mass
360.0569 Da
logP
4.21Crippen estimate
Polar surface area
97.1 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
844499-71-4
SMILES
C1=CC=C(C(=C1)C2=CC=C(C=C2)C3=CSC4=C3C(=C(C(=O)N4)C#N)O)O
InChIKey
CTESJDQKVOEUOY-UHFFFAOYSA-N
InChI
InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)

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Work with A 769662

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(1,1'-Biphenyl)-2-ol90-43-734 % similar 2-Oxo-6-phenyl-4-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile3335-44-231 % similar 3-Cyano-6-(2-thienyl)-4-trifluoromethyl-2(1H)-pyridone22123-11-130 % similar 2-Chloro-6-hydroxybenzonitrile89999-90-630 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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