2-[1-[(Z)-1-(3-nitrophenyl)-3-oxo-3-phenylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile
Formula:C23H14N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[1-[(Z)-1-(3-nitrophenyl)-3-oxo-3-phenylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[1-[(Z)-1-(3-nitrophenyl)-3-oxo-3-phenylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile |
| MolecularFormula | C23H14N4O3 |
| Smiles | N#CC(C#N)=C(C=CC=C1)N1/C(/C(c1ccccc1)=O)=C\c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C23H14N4O3/c24-15-19(16-25)21-11-4-5-12-26(21)22(23(28)18-8-2-1-3-9-18)14-17-7-6-10-20(13-17)27(29)30/h1-14H |
| InChIK | YVFKJGFOLIEHMA-UHFFFAOYSA-N |
| TotalMolweight | 394.389 |
| Molweight | 394.389 |
| MonoisotopicMass | 394.106591 |
| CLogP | 2.0645 |
| CLogS | -5.983 |
| H Acceptors | 7 |
| TotalSurfaceArea | 315.29 |
| Relative PSA | 0.23512 |
| PolarSurfaceArea | 113.71 |
| Druglikeness | -11.391 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; 1,1-dinitrile |
| Shape Index | 0.4 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[1-[(Z)-1-(3-nitrophenyl)-3-oxo-3-phenylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile | 2 - 2-[1-[(Z)-1-(3-nitrophenyl)-3-oxo-3-phenylprop-1-en-2-yl]pyridin-2-ylidene]propanedinitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off