(E)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoate
Formula:C18H11NO3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoate |
| MolecularFormula | C18H11NO3Br |
| Smiles | [O-]C(/C=C/C(Nc(cccc1)c1C#Cc(cc1)ccc1Br)=O)=O |
| InChI | InChI=1S/C18H12BrNO3/c19-15-9-6-13(7-10-15)5-8-14-3-1-2-4-16(14)20-17(21)11-12-18(22)23/h1-4,6-7,9-12H,(H,20,21)(H,22,23)/p-1 |
| InChIK | CMZACEALZURUGE-UHFFFAOYSA-M |
| TotalMolweight | 369.193 |
| Molweight | 369.193 |
| MonoisotopicMass | 367.99223 |
| CLogP | 1.5768 |
| CLogS | -3.615 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 262.44 |
| Relative PSA | 0.19745 |
| PolarSurfaceArea | 69.23 |
| Druglikeness | -5.6571 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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