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C17H11N4O3Cl | Cheminformatics

(E)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-cyano-3-(3-nitrophenyl)prop-2-enamide

Molecular Formula : C17H11N4O3Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-cyano-3-(3-nitrophenyl)prop-2-enamide

MolecularFormula : C17H11N4O3Cl

Smiles : N#C/C(/C(N/N=C\c(cc1)ccc1Cl)=O)=C\c1cc([N+]([O-])=O)ccc1

InChI : InChI=1S/C17H11ClN4O3/c18-15-6-4-12(5-7-15)11-20-21-17(23)14(10-19)8-13-2-1-3-16(9-13)22(24)25/h1-9,11H,(H,21,23)

InChIK : HECSEGXWTVYQKA-UHFFFAOYSA-N

TotalMolweight : 354.752

Molweight : 354.752

MonoisotopicMass : 354.051968

CLogP : 3.0672

CLogS : -5.559

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 272.5

Relative PSA : 0.29354

PolarSurfaceArea : 111.07

Druglikeness : -4.0917

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.64

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 1

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon :

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