[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate
Formula:C23H14N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate is a drug-like molecule.
| MolName | [4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C23H14N2O5 |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c(cc1)ccc1OC(c(cc1)ccc1[N+]([O-])=O)=O |
| InChI | InChI=1S/C23H14N2O5/c24-15-19(22(26)17-4-2-1-3-5-17)14-16-6-12-21(13-7-16)30-23(27)18-8-10-20(11-9-18)25(28)29/h1-14H |
| InChIK | YDJSPVNQFJPENF-UHFFFAOYSA-N |
| TotalMolweight | 398.373 |
| Molweight | 398.373 |
| MonoisotopicMass | 398.090273 |
| CLogP | 3.6647 |
| CLogS | -6.042 |
| H Acceptors | 7 |
| TotalSurfaceArea | 308.37 |
| Relative PSA | 0.25962 |
| PolarSurfaceArea | 112.98 |
| Druglikeness | -8.8098 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate | 2 - [4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off