(E)-4-[(3-chlorophenyl)methylamino]-4-oxobut-2-enoic acid
Formula:C11H10NO3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[(3-chlorophenyl)methylamino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[(3-chlorophenyl)methylamino]-4-oxobut-2-enoic acid |
| MolecularFormula | C11H10NO3Cl |
| Smiles | OC(/C=C/C(NCc1cccc(Cl)c1)=O)=O |
| InChI | InChI=1S/C11H10ClNO3/c12-9-3-1-2-8(6-9)7-13-10(14)4-5-11(15)16/h1-6H,7H2,(H,13,14)(H,15,16) |
| InChIK | HWWOYPJBOMNQIU-UHFFFAOYSA-N |
| TotalMolweight | 239.657 |
| Molweight | 239.657 |
| MonoisotopicMass | 239.034921 |
| CLogP | 1.059 |
| CLogS | -2.297 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 182.25 |
| Relative PSA | 0.27786 |
| PolarSurfaceArea | 66.4 |
| Druglikeness | 1.6471 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| 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-chlorophenyl)methylamino]-4-oxobut-2-enoic acid | 2 - (E)-4-[(3-chlorophenyl)methylamino]-4-oxobut-2-enoic acid
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