2-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
Formula:C24H18N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid is a drug-like molecule.
| MolName | 2-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid |
| MolecularFormula | C24H18N2O4 |
| Smiles | N#C/C(/C(Nc(cccc1)c1C(O)=O)=O)=C\c(cccc1)c1OCc1ccccc1 |
| InChI | InChI=1S/C24H18N2O4/c25-15-19(23(27)26-21-12-6-5-11-20(21)24(28)29)14-18-10-4-7-13-22(18)30-16-17-8-2-1-3-9-17/h1-14H,16H2,(H,26,27)(H,28,29) |
| InChIK | YAFUBHIVFLDKFX-UHFFFAOYSA-N |
| TotalMolweight | 398.417 |
| Molweight | 398.417 |
| MonoisotopicMass | 398.126658 |
| CLogP | 3.8215 |
| CLogS | -5.124 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 316.27 |
| Relative PSA | 0.23461 |
| PolarSurfaceArea | 99.42 |
| Druglikeness | -2.0046 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid | 2 - 2-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
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