2-[4-chlorobutyl(2-chloroethyl)amino]acetic acid
Formula:C8H15NO2Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-[4-chlorobutyl(2-chloroethyl)amino]acetic acid is a drug-like molecule.
| MolName | 2-[4-chlorobutyl(2-chloroethyl)amino]acetic acid |
| MolecularFormula | C8H15NO2Cl2 |
| Smiles | OC(CN(CCCCCl)CCCl)=O |
| InChI | InChI=1S/C8H15Cl2NO2/c9-3-1-2-5-11(6-4-10)7-8(12)13/h1-7H2,(H,12,13) |
| InChIK | AYSYWJQRABMSSU-UHFFFAOYSA-N |
| TotalMolweight | 228.118 |
| Molweight | 228.118 |
| MonoisotopicMass | 227.047983 |
| CLogP | 0.0606 |
| CLogS | -1.524 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 175.06 |
| Relative PSA | 0.1696 |
| PolarSurfaceArea | 40.54 |
| Druglikeness | -8.2343 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 8 |
| Sp3Atoms | 9 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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