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

MolecularFormula : C23H17N3O7

Smiles : [O-][N+](c(cc1)ccc1C(Oc1c(/C=N\NC(c(cc2)cc3c2OCCO3)=O)cccc1)=O)=O

InChI : InChI=1S/C23H17N3O7/c27-22(16-7-10-20-21(13-16)32-12-11-31-20)25-24-14-17-3-1-2-4-19(17)33-23(28)15-5-8-18(9-6-15)26(29)30/h1-10,13-14H,11-12H2,(H,25,27)

InChIK : RYTNTOXAUMKWBN-UHFFFAOYSA-N

TotalMolweight : 447.402

Molweight : 447.402

MonoisotopicMass : 447.106652

CLogP : 3.6893

CLogS : -5.833

H Acceptors : 10

H Donors : 1

TotalSurfaceArea : 332.19

Relative PSA : 0.32954

PolarSurfaceArea : 132.04

Druglikeness : -8.1529

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.60606

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 7

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 6

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon :