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C14H9N2OClS | Cheminformatics
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(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide

Molecular Formula : C14H9N2OClS | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide is a drug-like molecule.

MolName : (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide

MolecularFormula : C14H9N2OClS

Smiles : NC(/C(/C#N)=C/c1ccc(-c(cc2)ccc2Cl)o1)=S

InChI : InChI=1S/C14H9ClN2OS/c15-11-3-1-9(2-4-11)13-6-5-12(18-13)7-10(8-16)14(17)19/h1-7H,(H2,17,19)

InChIK : QLAPUKSKKNUZNB-UHFFFAOYSA-N

TotalMolweight : 288.757

Molweight : 288.757

MonoisotopicMass : 288.01241

CLogP : 2.946

CLogS : -5.48

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 225.78

Relative PSA : 0.3142

PolarSurfaceArea : 95.04

Druglikeness : -3.5899

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; thio-amide/urea

Shape Index : 0.63158

Fragments : 1

Non HAtoms : 19

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 3

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 1

Symmetricatoms : 2

StereoCon :

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