(E)-4-(2-bromoanilino)-4-oxobut-2-enoate
Formula:C10H7NO3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(2-bromoanilino)-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-(2-bromoanilino)-4-oxobut-2-enoate |
| MolecularFormula | C10H7NO3Br |
| Smiles | [O-]C(/C=C/C(Nc(cccc1)c1Br)=O)=O |
| InChI | InChI=1S/C10H8BrNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)/p-1 |
| InChIK | CJHBOIXAXNGQNF-UHFFFAOYSA-M |
| TotalMolweight | 269.074 |
| Molweight | 269.074 |
| MonoisotopicMass | 267.96093 |
| CLogP | -0.6072 |
| CLogS | -2.579 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 172.88 |
| Relative PSA | 0.29975 |
| PolarSurfaceArea | 69.23 |
| Druglikeness | -1.9271 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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