1-[4-[bis(2-chloroethyl)amino]phenyl]-N-(2-hydroxyethyl)methanimine oxide
Formula:C13H18N2O2Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[4-[bis(2-chloroethyl)amino]phenyl]-N-(2-hydroxyethyl)methanimine oxide is a drug-like molecule.
| MolName | 1-[4-[bis(2-chloroethyl)amino]phenyl]-N-(2-hydroxyethyl)methanimine oxide |
| MolecularFormula | C13H18N2O2Cl2 |
| Smiles | [O-]/[N+](/CCO)=C\c(cc1)ccc1N(CCCl)CCCl |
| InChI | InChI=1S/C13H18Cl2N2O2/c14-5-7-16(8-6-15)13-3-1-12(2-4-13)11-17(19)9-10-18/h1-4,11,18H,5-10H2 |
| InChIK | ADYWMBWBVJDZDF-UHFFFAOYSA-N |
| TotalMolweight | 305.204 |
| Molweight | 305.204 |
| MonoisotopicMass | 304.074532 |
| CLogP | 1.9641 |
| CLogS | -1.008 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 233.94 |
| Relative PSA | 0.14546 |
| PolarSurfaceArea | 52.22 |
| Druglikeness | 0.76013 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | nitrone |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 8 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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