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C21H24N5O5 | Cheminformatics

N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide

Molecular Formula : C21H24N5O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide

MolecularFormula : C21H24N5O5

Smiles : [O-][N+](c1c(/C=N\NC(CC[NH+](CC2)CCN2c2ccccc2)=O)cc2OCOc2c1)=O

InChI : InChI=1S/C21H23N5O5/c27-21(6-7-24-8-10-25(11-9-24)17-4-2-1-3-5-17)23-22-14-16-12-19-20(31-15-30-19)13-18(16)26(28)29/h1-5,12-14H,6-11,15H2,(H,23,27)/p+1

InChIK : UAPWCTFQAPBXBP-UHFFFAOYSA-O

TotalMolweight : 426.452

Molweight : 426.452

MonoisotopicMass : 426.177745

CLogP : 1.4742

CLogS : -4.529

H Acceptors : 10

H Donors : 2

TotalSurfaceArea : 334.62

Relative PSA : 0.32147

PolarSurfaceArea : 113.42

Druglikeness : 0.85119

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.6129

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 7

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 11

Symmetricatoms : 4

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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