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C17H11N5O5 | Cheminformatics

(E)-2-cyano-3-(3-nitrophenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]prop-2-enamide

Molecular Formula : C17H11N5O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-2-cyano-3-(3-nitrophenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]prop-2-enamide

MolecularFormula : C17H11N5O5

Smiles : N#C/C(/C(N/N=C\c1cccc([N+]([O-])=O)c1)=O)=C\c1cc([N+]([O-])=O)ccc1

InChI : InChI=1S/C17H11N5O5/c18-10-14(7-12-3-1-5-15(8-12)21(24)25)17(23)20-19-11-13-4-2-6-16(9-13)22(26)27/h1-9,11H,(H,20,23)

InChIK : TWSJWRKHKIMBOZ-UHFFFAOYSA-N

TotalMolweight : 365.304

Molweight : 365.304

MonoisotopicMass : 365.07602

CLogP : 1.5396

CLogS : -5.283

H Acceptors : 10

H Donors : 1

TotalSurfaceArea : 280.75

Relative PSA : 0.39327

PolarSurfaceArea : 156.89

Druglikeness : -4.1306

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.59259

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 6

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 2

AcidicOxygens : 2

StereoCon :

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