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C18H13N2OClS | Cheminformatics
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(2Z)-2-[[4-(5-chloro-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-1-benzothiophen-3-one

Molecular Formula : C18H13N2OClS | Mutagenic : high | Tumorigenic : low | Reproductive Effective : none |
(2Z)-2-[[4-(5-chloro-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-1-benzothiophen-3-one is a drug-like molecule.

MolName : (2Z)-2-[[4-(5-chloro-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-1-benzothiophen-3-one

MolecularFormula : C18H13N2OClS

Smiles : O=C1c(cccc2)c2S/C1=C\c(cc1)ccc1N(CC1)N=C1Cl

InChI : InChI=1S/C18H13ClN2OS/c19-17-9-10-21(20-17)13-7-5-12(6-8-13)11-16-18(22)14-3-1-2-4-15(14)23-16/h1-8,11H,9-10H2

InChIK : OHGFACCKPZCZCO-UHFFFAOYSA-N

TotalMolweight : 340.833

Molweight : 340.833

MonoisotopicMass : 340.04371

CLogP : 3.4553

CLogS : -4.83

H Acceptors : 3

TotalSurfaceArea : 242.18

Relative PSA : 0.18825

PolarSurfaceArea : 57.97

Druglikeness : 4.7204

Mutagenic : high

Tumorigenic : low

Reproductive Effective : none

Irritant : none

Nasty Functions : acyl-halogenide type

Shape Index : 0.6087

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 2

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 3

Symmetricatoms : 2

StereoCon :

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1 - (2Z)-2-[[4-(5-chloro-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-1-benzothiophen-3-one
2 - (2Z)-2-[[4-(5-chloro-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-1-benzothiophen-3-one
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