3-[[4-[(Z)-2-(3-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzoic acid
Formula:C23H16NO3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3-[[4-[(Z)-2-(3-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzoic acid is a drug-like molecule.
| MolName | 3-[[4-[(Z)-2-(3-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzoic acid |
| MolecularFormula | C23H16NO3Cl |
| Smiles | N#C/C(/c1cccc(Cl)c1)=C\c(cc1)ccc1OCc1cc(C(O)=O)ccc1 |
| InChI | InChI=1S/C23H16ClNO3/c24-21-6-2-4-18(13-21)20(14-25)11-16-7-9-22(10-8-16)28-15-17-3-1-5-19(12-17)23(26)27/h1-13H,15H2,(H,26,27) |
| InChIK | NERMXEWVOKXFCA-UHFFFAOYSA-N |
| TotalMolweight | 389.837 |
| Molweight | 389.837 |
| MonoisotopicMass | 389.081871 |
| CLogP | 4.7718 |
| CLogS | -5.719 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 302.48 |
| Relative PSA | 0.16431 |
| PolarSurfaceArea | 70.32 |
| Druglikeness | -4.8485 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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