(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
Formula:C17H13NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid |
| MolecularFormula | C17H13NO3 |
| Smiles | N#C/C(/C(O)=O)=C\c(cc1)ccc1OCc1ccccc1 |
| InChI | InChI=1S/C17H13NO3/c18-11-15(17(19)20)10-13-6-8-16(9-7-13)21-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20) |
| InChIK | YQASXVJGRZKXLK-UHFFFAOYSA-N |
| TotalMolweight | 279.294 |
| Molweight | 279.294 |
| MonoisotopicMass | 279.089544 |
| CLogP | 2.674 |
| CLogS | -3.612 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 227.3 |
| Relative PSA | 0.21865 |
| PolarSurfaceArea | 70.32 |
| Druglikeness | -4.0175 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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