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C15H12N4O3 | Cheminformatics

N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]pyridine-4-carboxamide

Molecular Formula : C15H12N4O3 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : high |

MolName : N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]pyridine-4-carboxamide

MolecularFormula : C15H12N4O3

Smiles : [O-][N+](c1cc(/C=C/C=N\NC(c2ccncc2)=O)ccc1)=O

InChI : InChI=1S/C15H12N4O3/c20-15(13-6-9-16-10-7-13)18-17-8-2-4-12-3-1-5-14(11-12)19(21)22/h1-11H,(H,18,20)

InChIK : ALVBNBDHRRMTDX-UHFFFAOYSA-N

TotalMolweight : 296.285

Molweight : 296.285

MonoisotopicMass : 296.090941

CLogP : 1.2974

CLogS : -3.678

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 235.92

Relative PSA : 0.32808

PolarSurfaceArea : 100.17

Druglikeness : -0.71953

Mutagenic : none

Tumorigenic : high

Reproductive Effective : high

Irritant : none

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

Shape Index : 0.68182

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 1

Symmetricatoms : 2

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon :

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