N-[(1S)-2,2,2-trichloro-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]formamide
Formula:C14H16N3O2Cl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
N-[(1S)-2,2,2-trichloro-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]formamide is a drug-like molecule.
| MolName | N-[(1S)-2,2,2-trichloro-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]formamide |
| MolecularFormula | C14H16N3O2Cl3 |
| Smiles | O=CN[C@H](C(Cl)(Cl)Cl)N(C[C@H](C1)CN23)C[C@@H]1C3=CC=CC2=O |
| InChI | InChI=1S/C14H16Cl3N3O2/c15-14(16,17)13(18-8-21)19-5-9-4-10(7-19)11-2-1-3-12(22)20(11)6-9/h1-3,8-10,13H,4-7H2,(H,18,21)/t9-,10-,13+/m1/s1 |
| InChIK | NSGJHPXAGOJXEQ-BREBYQMCSA-N |
| TotalMolweight | 364.659 |
| Molweight | 364.659 |
| MonoisotopicMass | 363.030808 |
| CLogP | 1.4199 |
| CLogS | -2.7 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 242.77 |
| Relative PSA | 0.18388 |
| PolarSurfaceArea | 52.65 |
| Druglikeness | 3.3814 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | methanediamine |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 2 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - N-[(1S)-2,2,2-trichloro-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]formamide | 2 - N-[(1S)-2,2,2-trichloro-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]formamide
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