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

MolecularFormula : C20H13N3O8

Smiles : [O-][N+](c(cc1)ccc1C(N/N=C\c1ccc(-c2cc(C(O)=O)cc(C(O)=O)c2)o1)=O)=O

InChI : InChI=1S/C20H13N3O8/c24-18(11-1-3-15(4-2-11)23(29)30)22-21-10-16-5-6-17(31-16)12-7-13(19(25)26)9-14(8-12)20(27)28/h1-10H,(H,22,24)(H,25,26)(H,27,28)

InChIK : MQKQCDYRICXGGH-UHFFFAOYSA-N

TotalMolweight : 423.336

Molweight : 423.336

MonoisotopicMass : 423.070267

CLogP : 2.1891

CLogS : -5.667

H Acceptors : 11

H Donors : 3

TotalSurfaceArea : 308.31

Relative PSA : 0.4308

PolarSurfaceArea : 175.02

Druglikeness : 1.2565

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : high

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

Shape Index : 0.58065

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 3

Symmetricatoms : 7

AcidicOxygens : 3

StereoCon :