(E)-1-(4-chloro-3-nitrophenyl)-3-(4-phenylphenyl)prop-2-en-1-one
Formula:C21H14NO3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(4-chloro-3-nitrophenyl)-3-(4-phenylphenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-chloro-3-nitrophenyl)-3-(4-phenylphenyl)prop-2-en-1-one |
| MolecularFormula | C21H14NO3Cl |
| Smiles | [O-][N+](c(cc(cc1)C(/C=C/c(cc2)ccc2-c2ccccc2)=O)c1Cl)=O |
| InChI | InChI=1S/C21H14ClNO3/c22-19-12-11-18(14-20(19)23(25)26)21(24)13-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-14H |
| InChIK | NYAIURWHXQOJSM-UHFFFAOYSA-N |
| TotalMolweight | 363.799 |
| Molweight | 363.799 |
| MonoisotopicMass | 363.066221 |
| CLogP | 4.6474 |
| CLogS | -7.122 |
| H Acceptors | 4 |
| TotalSurfaceArea | 276.12 |
| Relative PSA | 0.1574 |
| PolarSurfaceArea | 62.89 |
| Druglikeness | -4.945 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-1-(4-chloro-3-nitrophenyl)-3-(4-phenylphenyl)prop-2-en-1-one | 2 - (E)-1-(4-chloro-3-nitrophenyl)-3-(4-phenylphenyl)prop-2-en-1-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off