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C16H12N2O2ClF3S | Cheminformatics
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[(E)-[1-amino-2-(4-chlorophenyl)sulfanylethylidene]amino] 4-(trifluoromethyl)benzoate

Molecular Formula : C16H12N2O2ClF3S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : high |
[(E)-[1-amino-2-(4-chlorophenyl)sulfanylethylidene]amino] 4-(trifluoromethyl)benzoate is a drug-like molecule.

MolName : [(E)-[1-amino-2-(4-chlorophenyl)sulfanylethylidene]amino] 4-(trifluoromethyl)benzoate

MolecularFormula : C16H12N2O2ClF3S

Smiles : N/C(/CSc(cc1)ccc1Cl)=N/OC(c1ccc(C(F)(F)F)cc1)=O

InChI : InChI=1S/C16H12ClF3N2O2S/c17-12-5-7-13(8-6-12)25-9-14(21)22-24-15(23)10-1-3-11(4-2-10)16(18,19)20/h1-8H,9H2,(H2,21,22)

InChIK : LEALRQGBGATGPV-UHFFFAOYSA-N

TotalMolweight : 388.796

Molweight : 388.796

MonoisotopicMass : 388.026009

CLogP : 4.7392

CLogS : -5.592

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 268.39

Relative PSA : 0.25079

PolarSurfaceArea : 89.98

Druglikeness : -9.2775

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.68

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 7

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

Symmetricatoms : 6

StereoCon :

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1 - [(E)-[1-amino-2-(4-chlorophenyl)sulfanylethylidene]amino] 4-(trifluoromethyl)benzoate
2 - [(E)-[1-amino-2-(4-chlorophenyl)sulfanylethylidene]amino] 4-(trifluoromethyl)benzoate
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