(E)-2-cyano-N-[(Z)-(4-cyanophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide
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 |
Click to Load Molecule:
1 - (E)-2-cyano-N-[(Z)-(4-cyanophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide | 2 - (E)-2-cyano-N-[(Z)-(4-cyanophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off