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C16H14N3O4BrS | Cheminformatics
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4-bromo-N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]benzamide

Molecular Formula : C16H14N3O4BrS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
4-bromo-N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]benzamide is a drug-like molecule.

MolName : 4-bromo-N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]benzamide

MolecularFormula : C16H14N3O4BrS

Smiles : [O-][N+](c(cc(/C=N\NC(c(cc1)ccc1Br)=O)cc1)c1SCCO)=O

InChI : InChI=1S/C16H14BrN3O4S/c17-13-4-2-12(3-5-13)16(22)19-18-10-11-1-6-15(25-8-7-21)14(9-11)20(23)24/h1-6,9-10,21H,7-8H2,(H,19,22)

InChIK : ZJYRJMWKWJHASQ-UHFFFAOYSA-N

TotalMolweight : 424.274

Molweight : 424.274

MonoisotopicMass : 422.988838

CLogP : 3.0527

CLogS : -5.588

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 280.65

Relative PSA : 0.3457

PolarSurfaceArea : 132.81

Druglikeness : -2.3524

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde

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 : 5

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon :

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