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C18H22N5O4 N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide | Chemryt

N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide

Molecular Formula : C18H22N5O4 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : |

MolName : N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide

MolecularFormula : C18H22N5O4

Smiles : [O-][N+](c1ccc(/C=N\NC(CC[NH+](CC2)CCN2c2ccccc2)=O)o1)=O

InChI : InChI=1S/C18H21N5O4/c24-17(20-19-14-16-6-7-18(27-16)23(25)26)8-9-21-10-12-22(13-11-21)15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H,20,24)/p+1

InChIK : FZKWOMIHWFCYEI-UHFFFAOYSA-O

TotalMolweight : 372.404

Molweight : 372.404

MonoisotopicMass : 372.16718

CLogP : 0.9029

CLogS : -4.025

H Acceptors : 9

H Donors : 2

TotalSurfaceArea : 304.05

Relative PSA : 0.33442

PolarSurfaceArea : 108.1

Druglikeness : 4.4682

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.7037

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 8

Symmetricatoms : 4

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 1

AcidicOxygens : 1

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