1-[(Z)-1,3-dichloroprop-1-enyl]-3-nitrobenzene
Formula:C9H7NO2Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(Z)-1,3-dichloroprop-1-enyl]-3-nitrobenzene is a drug-like molecule.
| MolName | 1-[(Z)-1,3-dichloroprop-1-enyl]-3-nitrobenzene |
| MolecularFormula | C9H7NO2Cl2 |
| Smiles | [O-][N+](c1cccc(/C(/Cl)=C/CCl)c1)=O |
| InChI | InChI=1S/C9H7Cl2NO2/c10-5-4-9(11)7-2-1-3-8(6-7)12(13)14/h1-4,6H,5H2 |
| InChIK | VMRYFICJHLNUEE-UHFFFAOYSA-N |
| TotalMolweight | 232.066 |
| Molweight | 232.066 |
| MonoisotopicMass | 230.985383 |
| CLogP | 2.3366 |
| CLogS | -2.534 |
| H Acceptors | 3 |
| TotalSurfaceArea | 166.24 |
| Relative PSA | 0.18299 |
| PolarSurfaceArea | 45.82 |
| Druglikeness | -6.3161 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | allyl/benzyl chloride; aromatic nitro |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-[(Z)-1,3-dichloroprop-1-enyl]-3-nitrobenzene | 2 - 1-[(Z)-1,3-dichloroprop-1-enyl]-3-nitrobenzene
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off