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C18H11N5O3 | Cheminformatics
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(E)-2-cyano-N-[(Z)-(4-cyanophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide

Molecular Formula : C18H11N5O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-2-cyano-N-[(Z)-(4-cyanophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.

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

MolecularFormula : C18H11N5O3

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

InChI : InChI=1S/C18H11N5O3/c19-10-13-4-6-14(7-5-13)12-21-22-18(24)16(11-20)8-15-2-1-3-17(9-15)23(25)26/h1-9,12H,(H,22,24)

InChIK : PCFMGAQDZZRYCT-UHFFFAOYSA-N

TotalMolweight : 345.317

Molweight : 345.317

MonoisotopicMass : 345.08619

CLogP : 2.2968

CLogS : -5.596

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 278.79

Relative PSA : 0.33556

PolarSurfaceArea : 134.86

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 : 0.65385

Fragments : 1

Non HAtoms : 26

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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