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MolName : N-[(Z)-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide

MolecularFormula : C25H19N5O5

Smiles : [O-][N+](c(cc1)ccc1C(N/N=C\c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2)=O)=O

InChI : InChI=1S/C25H19N5O5/c31-25(17-6-9-21(10-7-17)30(32)33)27-26-15-19-16-29(20-4-2-1-3-5-20)28-24(19)18-8-11-22-23(14-18)35-13-12-34-22/h1-11,14-16H,12-13H2,(H,27,31)

InChIK : VETBGOJJIHHPNB-UHFFFAOYSA-N

TotalMolweight : 469.456

Molweight : 469.456

MonoisotopicMass : 469.13862

CLogP : 3.1778

CLogS : -5.876

H Acceptors : 10

H Donors : 1

TotalSurfaceArea : 352.16

Relative PSA : 0.29609

PolarSurfaceArea : 123.56

Druglikeness : -6.4193

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.51429

Fragments : 1

Non HAtoms : 35

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 23

Sp3Atoms : 5

Symmetricatoms : 4

Aromatic Nitrogens : 2

AcidicOxygens : 1

StereoCon :