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C12H9N2O2BrS | Cheminformatics
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4-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid

Molecular Formula : C12H9N2O2BrS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
4-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid is a drug-like molecule.

MolName : 4-[(2Z)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid

MolecularFormula : C12H9N2O2BrS

Smiles : OC(c(cc1)ccc1N/N=C\c1cc(Br)cs1)=O

InChI : InChI=1S/C12H9BrN2O2S/c13-9-5-11(18-7-9)6-14-15-10-3-1-8(2-4-10)12(16)17/h1-7,15H,(H,16,17)

InChIK : UZUDFVMVQQIRSJ-UHFFFAOYSA-N

TotalMolweight : 325.185

Molweight : 325.185

MonoisotopicMass : 323.956809

CLogP : 4.9178

CLogS : -4.006

H Acceptors : 4

H Donors : 2

TotalSurfaceArea : 207.91

Relative PSA : 0.33413

PolarSurfaceArea : 89.93

Druglikeness : -2.0481

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.72222

Fragments : 1

Non HAtoms : 18

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 1

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon :

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