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

MolecularFormula : C16H12N3O6

Smiles : [O-]c(cc1)cc(/C=N\NC(c(cc2)cc3c2OCCO3)=O)c1[N+]([O-])=O

InChI : InChI=1S/C16H13N3O6/c20-12-2-3-13(19(22)23)11(7-12)9-17-18-16(21)10-1-4-14-15(8-10)25-6-5-24-14/h1-4,7-9,20H,5-6H2,(H,18,21)/p-1

InChIK : GTBPGNSUYBGDHW-UHFFFAOYSA-M

TotalMolweight : 342.286

Molweight : 342.286

MonoisotopicMass : 342.072612

CLogP : 0.3351

CLogS : -4.067

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 252.21

Relative PSA : 0.39931

PolarSurfaceArea : 128.8

Druglikeness : -7.9976

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.56

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

AcidicOxygens : 1

StereoCon :