(4Z)-1,1,1-trichloro-4-hydroxyimino-4-(4-nitrophenyl)butan-2-ol
Formula:C10H9N2O4Cl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(4Z)-1,1,1-trichloro-4-hydroxyimino-4-(4-nitrophenyl)butan-2-ol is a drug-like molecule.
| MolName | (4Z)-1,1,1-trichloro-4-hydroxyimino-4-(4-nitrophenyl)butan-2-ol |
| MolecularFormula | C10H9N2O4Cl3 |
| Smiles | [O-][N+](c(cc1)ccc1/C(/CC(C(Cl)(Cl)Cl)O)=N\O)=O |
| InChI | InChI=1S/C10H9Cl3N2O4/c11-10(12,13)9(16)5-8(14-17)6-1-3-7(4-2-6)15(18)19/h1-4,9,16-17H,5H2/t9-/m0/s1 |
| InChIK | OBKJLNDMUVMBKH-VIFPVBQESA-N |
| TotalMolweight | 327.55 |
| Molweight | 327.55 |
| MonoisotopicMass | 325.962789 |
| CLogP | 2.5621 |
| CLogS | -4.477 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 215.53 |
| Relative PSA | 0.3161 |
| PolarSurfaceArea | 98.64 |
| Druglikeness | -4.8831 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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