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C16H12N2O4ClF3S | Cheminformatics
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[(Z)-[1-amino-2-(4-chlorophenyl)sulfonylethylidene]amino] 4-(trifluoromethyl)benzoate

Molecular Formula : C16H12N2O4ClF3S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
[(Z)-[1-amino-2-(4-chlorophenyl)sulfonylethylidene]amino] 4-(trifluoromethyl)benzoate is a drug-like molecule.

MolName : [(Z)-[1-amino-2-(4-chlorophenyl)sulfonylethylidene]amino] 4-(trifluoromethyl)benzoate

MolecularFormula : C16H12N2O4ClF3S

Smiles : N/C(/CS(c(cc1)ccc1Cl)(=O)=O)=N\OC(c1ccc(C(F)(F)F)cc1)=O

InChI : InChI=1S/C16H12ClF3N2O4S/c17-12-5-7-13(8-6-12)27(24,25)9-14(21)22-26-15(23)10-1-3-11(4-2-10)16(18,19)20/h1-8H,9H2,(H2,21,22)

InChIK : NIVUMZJCYUERJH-UHFFFAOYSA-N

TotalMolweight : 420.794

Molweight : 420.794

MonoisotopicMass : 420.015839

CLogP : 3.264

CLogS : -5.161

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 279.48

Relative PSA : 0.28052

PolarSurfaceArea : 107.2

Druglikeness : -12.895

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.62963

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 7

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

Symmetricatoms : 7

StereoCon :

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1 - [(Z)-[1-amino-2-(4-chlorophenyl)sulfonylethylidene]amino] 4-(trifluoromethyl)benzoate
2 - [(Z)-[1-amino-2-(4-chlorophenyl)sulfonylethylidene]amino] 4-(trifluoromethyl)benzoate
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