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C17H12N6O5 | Cheminformatics

3-(3-nitrophenyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

Molecular Formula : C17H12N6O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 3-(3-nitrophenyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

MolecularFormula : C17H12N6O5

Smiles : [O-][N+](c1ccc(/C=N\NC(c2cc(-c3cccc([N+]([O-])=O)c3)n[nH]2)=O)cc1)=O

InChI : InChI=1S/C17H12N6O5/c24-17(21-18-10-11-4-6-13(7-5-11)22(25)26)16-9-15(19-20-16)12-2-1-3-14(8-12)23(27)28/h1-10H,(H,19,20)(H,21,24)

InChIK : IGTVGACENWNOCZ-UHFFFAOYSA-N

TotalMolweight : 380.319

Molweight : 380.319

MonoisotopicMass : 380.086919

CLogP : 1.0562

CLogS : -5.016

H Acceptors : 11

H Donors : 2

TotalSurfaceArea : 282.42

Relative PSA : 0.43131

PolarSurfaceArea : 161.78

Druglikeness : 0.51666

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.64286

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 2

Symmetricatoms : 2

Aromatic Nitrogens : 2

AcidicOxygens : 2

StereoCon :

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