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C21H24N4O3 | Cheminformatics

4-[(Z)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]benzoate

Molecular Formula : C21H24N4O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 4-[(Z)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]benzoate

MolecularFormula : C21H24N4O3

Smiles : [O-]C(c1ccc(/C=N\NC(CC[NH+](CC2)CCN2c2ccccc2)=O)cc1)=O

InChI : InChI=1S/C21H24N4O3/c26-20(23-22-16-17-6-8-18(9-7-17)21(27)28)10-11-24-12-14-25(15-13-24)19-4-2-1-3-5-19/h1-9,16H,10-15H2,(H,23,26)(H,27,28)

InChIK : QQQLMTLDOCVJFI-UHFFFAOYSA-N

TotalMolweight : 380.447

Molweight : 380.447

MonoisotopicMass : 380.184841

CLogP : -0.3065

CLogS : -3.371

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 315.97

Relative PSA : 0.26734

PolarSurfaceArea : 89.27

Druglikeness : 5.8352

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.71429

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 6

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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