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 : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |