4-[[2-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoic acid
Formula:C24H17NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[2-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[[2-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoic acid |
| MolecularFormula | C24H17NO4 |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c(cccc1)c1OCc(cc1)ccc1C(O)=O |
| InChI | InChI=1S/C24H17NO4/c25-15-21(23(26)18-6-2-1-3-7-18)14-20-8-4-5-9-22(20)29-16-17-10-12-19(13-11-17)24(27)28/h1-14H,16H2,(H,27,28) |
| InChIK | PCYICJIURQGOQI-UHFFFAOYSA-N |
| TotalMolweight | 383.402 |
| Molweight | 383.402 |
| MonoisotopicMass | 383.115759 |
| CLogP | 3.989 |
| CLogS | -5.466 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 304.81 |
| Relative PSA | 0.20583 |
| PolarSurfaceArea | 87.39 |
| Druglikeness | -3.9795 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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