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C16H14N4O3 | Cheminformatics

4-amino-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]benzamide

Molecular Formula : C16H14N4O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C16H14N4O3

Smiles : Nc(cc1)ccc1C(N/N=C/C=C/c1cccc([N+]([O-])=O)c1)=O

InChI : InChI=1S/C16H14N4O3/c17-14-8-6-13(7-9-14)16(21)19-18-10-2-4-12-3-1-5-15(11-12)20(22)23/h1-11H,17H2,(H,19,21)

InChIK : KGTJWBGDOGMLEC-UHFFFAOYSA-N

TotalMolweight : 310.312

Molweight : 310.312

MonoisotopicMass : 310.106591

CLogP : 1.621

CLogS : -4.549

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 245.68

Relative PSA : 0.33255

PolarSurfaceArea : 113.3

Druglikeness : -0.75966

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.69565

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 1

Symmetricatoms : 2

Amines : 1

Aromatic Amines : 1

AcidicOxygens : 1

StereoCon :

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