chempirical

Simendan

C14H12N6OCAS 131741-08-7280.29 g/mol

Open in Covalent MOL file
ONHNHNNNN
AmideHydrazoneLactamNitrileSecondary amine

Properties

Molecular formula
C14H12N6O
Molar mass
280.29 g/mol
Exact mass
280.1073 Da
logP
1.36Crippen estimate
Polar surface area
113.4 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
3

Identifiers

CAS number
131741-08-7
SMILES
CC1CC(=O)NN=C1C2=CC=C(C=C2)NN=C(C#N)C#N
InChIKey
WHXMKTBCFHIYNQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)

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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

Carbonyl cyanide M-chlorophenyl hydrazone555-60-235 % similar

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

Same formula

Levosimendan141505-33-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook