Monastrol

C₁₄H₁₆N₂O₃SCAS 254753-54-3292.35 g/mol

Open in Covalent MOL file

Alkene Ester Phenol

Properties

Molecular formula: C₁₄H₁₆N₂O₃S
Molar mass: 292.35 g/mol
Exact mass: 292.0882 Da
logP: 1.75Crippen estimate
Polar surface area: 70.6 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

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

254753-54-3

SMILES

CCOC(=O)C1=C(NC(=S)N[C@H]1C2=CC(=CC=C2)O)C

InChIKey

LOBCDGHHHHGHFA-LBPRGKRZSA-N

InChI

InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1

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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

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

Elsewhere

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