(E)-4-[(3,4-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid
Formula:C11H9NO3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[(3,4-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[(3,4-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid |
| MolecularFormula | C11H9NO3Cl2 |
| Smiles | OC(/C=C/C(NCc(cc1)cc(Cl)c1Cl)=O)=O |
| InChI | InChI=1S/C11H9Cl2NO3/c12-8-2-1-7(5-9(8)13)6-14-10(15)3-4-11(16)17/h1-5H,6H2,(H,14,15)(H,16,17) |
| InChIK | HRIYGWKTHCAAOR-UHFFFAOYSA-N |
| TotalMolweight | 274.102 |
| Molweight | 274.102 |
| MonoisotopicMass | 272.995948 |
| CLogP | 1.665 |
| CLogS | -3.033 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 197.67 |
| Relative PSA | 0.25618 |
| PolarSurfaceArea | 66.4 |
| Druglikeness | 1.6471 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.70588 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-4-[(3,4-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid | 2 - (E)-4-[(3,4-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid
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