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C20H24N5O3 | Cheminformatics

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

Molecular Formula : C20H24N5O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C20H24N5O3

Smiles : [O-][N+](c1cc(/C=N\NC(CC[NH+](CC2)CCN2c2ccccc2)=O)ccc1)=O

InChI : InChI=1S/C20H23N5O3/c26-20(22-21-16-17-5-4-8-19(15-17)25(27)28)9-10-23-11-13-24(14-12-23)18-6-2-1-3-7-18/h1-8,15-16H,9-14H2,(H,22,26)/p+1

InChIK : AOEMWZPQLMPSKD-UHFFFAOYSA-O

TotalMolweight : 382.443

Molweight : 382.443

MonoisotopicMass : 382.187915

CLogP : 1.3628

CLogS : -3.818

H Acceptors : 8

H Donors : 2

TotalSurfaceArea : 314.36

Relative PSA : 0.27857

PolarSurfaceArea : 94.96

Druglikeness : 0.98386

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.67857

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 8

Electronegative Atoms : 8

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 :

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