Ky0211

C₁₈H₁₇ClN₂O₃SCAS 1118807-13-8376.86 g/mol

Open in Covalent MOL file

Amide Aryl halide Ether

Properties

Molecular formula: C₁₈H₁₇ClN₂O₃S
Molar mass: 376.86 g/mol
Exact mass: 376.0648 Da
logP: 4.54Crippen estimate
Polar surface area: 60.5 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 6

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from 67 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

1118807-13-8

SMILES

COC1=C(C=C(C=C1)CCC(=O)NC2=NC3=C(S2)C=C(C=C3)Cl)OC

InChIKey

LXFKEVQQSKQXPR-UHFFFAOYSA-N

InChI

InChI=1S/C18H17ClN2O3S/c1-23-14-7-3-11(9-15(14)24-2)4-8-17(22)21-18-20-13-6-5-12(19)10-16(13)25-18/h3,5-7,9-10H,4,8H2,1-2H3,(H,20,21,22)

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Work with Ky0211

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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