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MolName : 5-[5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid

MolecularFormula : C20H13N2O6Br

Smiles : OC(c1cc(-c2ccc(/C=N\NC(c(cc3)ccc3Br)=O)o2)cc(C(O)=O)c1)=O

InChI : InChI=1S/C20H13BrN2O6/c21-15-3-1-11(2-4-15)18(24)23-22-10-16-5-6-17(29-16)12-7-13(19(25)26)9-14(8-12)20(27)28/h1-10H,(H,23,24)(H,25,26)(H,27,28)

InChIK : BHNMGIKWNIEYML-UHFFFAOYSA-N

TotalMolweight : 457.235

Molweight : 457.235

MonoisotopicMass : 455.995699

CLogP : 3.8359

CLogS : -6.041

H Acceptors : 8

H Donors : 3

TotalSurfaceArea : 303.27

Relative PSA : 0.33765

PolarSurfaceArea : 129.2

Druglikeness : 4.5172

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : high

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

Shape Index : 0.58621

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 2

Symmetricatoms : 7

AcidicOxygens : 2

StereoCon :