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C21H24N5O | Cheminformatics

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

Molecular Formula : C21H24N5O | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C21H24N5O

Smiles : N#Cc1ccc(/C=N\NC(CC[NH+](CC2)CCN2c2ccccc2)=O)cc1

InChI : InChI=1S/C21H23N5O/c22-16-18-6-8-19(9-7-18)17-23-24-21(27)10-11-25-12-14-26(15-13-25)20-4-2-1-3-5-20/h1-9,17H,10-15H2,(H,24,27)/p+1

InChIK : WKZAMQMCZGBHAQ-UHFFFAOYSA-O

TotalMolweight : 362.456

Molweight : 362.456

MonoisotopicMass : 362.198085

CLogP : 0.8052

CLogS : -4.131

H Acceptors : 6

H Donors : 2

TotalSurfaceArea : 312.4

Relative PSA : 0.22634

PolarSurfaceArea : 72.93

Druglikeness : 1.5239

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.74074

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 6

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 1

StereoCon :

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