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MolName : N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide

MolecularFormula : C20H23N5O3Cl

Smiles : [O-][N+](c(cc(/C=N\NC(CC[NH+](CC1)CCN1c1ccccc1)=O)cc1)c1Cl)=O

InChI : InChI=1S/C20H22ClN5O3/c21-18-7-6-16(14-19(18)26(28)29)15-22-23-20(27)8-9-24-10-12-25(13-11-24)17-4-2-1-3-5-17/h1-7,14-15H,8-13H2,(H,23,27)/p+1

InChIK : NQXLFIXYKIJIQS-UHFFFAOYSA-O

TotalMolweight : 416.888

Molweight : 416.888

MonoisotopicMass : 416.148942

CLogP : 1.9688

CLogS : -4.554

H Acceptors : 8

H Donors : 2

TotalSurfaceArea : 329.78

Relative PSA : 0.26554

PolarSurfaceArea : 94.96

Druglikeness : 1.0076

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.65517

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 4

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :