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MolName : [4-bromo-2-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate

MolecularFormula : C23H16N3O7Br

Smiles : [O-][N+](c(cc1)ccc1C(Oc(cc1)c(/C=N\NC(c(cc2)cc3c2OCCO3)=O)cc1Br)=O)=O

InChI : InChI=1S/C23H16BrN3O7/c24-17-4-8-19(34-23(29)14-1-5-18(6-2-14)27(30)31)16(11-17)13-25-26-22(28)15-3-7-20-21(12-15)33-10-9-32-20/h1-8,11-13H,9-10H2,(H,26,28)

InChIK : QNQPCRWWTTYYNB-UHFFFAOYSA-N

TotalMolweight : 526.298

Molweight : 526.298

MonoisotopicMass : 525.017163

CLogP : 4.4145

CLogS : -6.667

H Acceptors : 10

H Donors : 1

TotalSurfaceArea : 350.82

Relative PSA : 0.31204

PolarSurfaceArea : 132.04

Druglikeness : -9.9429

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.58824

Fragments : 1

Non HAtoms : 34

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 7

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 6

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon :