2-[[(E)-3-(3-bromophenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
Formula:C17H11N2O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[(E)-3-(3-bromophenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid is a drug-like molecule.
| MolName | 2-[[(E)-3-(3-bromophenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid |
| MolecularFormula | C17H11N2O3Br |
| Smiles | N#C/C(/C(Nc(cccc1)c1C(O)=O)=O)=C\c1cccc(Br)c1 |
| InChI | InChI=1S/C17H11BrN2O3/c18-13-5-3-4-11(9-13)8-12(10-19)16(21)20-15-7-2-1-6-14(15)17(22)23/h1-9H,(H,20,21)(H,22,23) |
| InChIK | YWXJWMKMISXVKQ-UHFFFAOYSA-N |
| TotalMolweight | 371.189 |
| Molweight | 371.189 |
| MonoisotopicMass | 369.995304 |
| CLogP | 3.1986 |
| CLogS | -4.617 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 251.38 |
| Relative PSA | 0.25539 |
| PolarSurfaceArea | 90.19 |
| Druglikeness | -3.6394 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[[(E)-3-(3-bromophenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid | 2 - 2-[[(E)-3-(3-bromophenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
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