5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate
Formula:C12H12NO3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate is a drug-like molecule.
| MolName | 5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate |
| MolecularFormula | C12H12NO3Cl2 |
| Smiles | [O-]C(CCCC(NCc(cc1)cc(Cl)c1Cl)=O)=O |
| InChI | InChI=1S/C12H13Cl2NO3/c13-9-5-4-8(6-10(9)14)7-15-11(16)2-1-3-12(17)18/h4-6H,1-3,7H2,(H,15,16)(H,17,18)/p-1 |
| InChIK | VYIGYZKMVPZXIA-UHFFFAOYSA-M |
| TotalMolweight | 289.137 |
| Molweight | 289.137 |
| MonoisotopicMass | 288.019423 |
| CLogP | 0.2956 |
| CLogS | -3.531 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 213.63 |
| Relative PSA | 0.24257 |
| PolarSurfaceArea | 69.23 |
| Druglikeness | -3.7706 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.72222 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate | 2 - 5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate
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