3-bromo-N-[(Z)-[(1S)-2,2-dichloro-1-phenylcyclopropyl]methylideneamino]benzamide
Formula:C17H13N2OBrCl2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
3-bromo-N-[(Z)-[(1S)-2,2-dichloro-1-phenylcyclopropyl]methylideneamino]benzamide is a drug-like molecule.
| MolName | 3-bromo-N-[(Z)-[(1S)-2,2-dichloro-1-phenylcyclopropyl]methylideneamino]benzamide |
| MolecularFormula | C17H13N2OBrCl2 |
| Smiles | O=C(c1cccc(Br)c1)N/N=C\[C@@](C1)(C1(Cl)Cl)c1ccccc1 |
| InChI | InChI=1S/C17H13BrCl2N2O/c18-14-8-4-5-12(9-14)15(23)22-21-11-16(10-17(16,19)20)13-6-2-1-3-7-13/h1-9,11H,10H2,(H,22,23)/t16-/m1/s1 |
| InChIK | CZBMDCRLDIPKEJ-MRXNPFEDSA-N |
| TotalMolweight | 412.113 |
| Molweight | 412.113 |
| MonoisotopicMass | 409.958828 |
| CLogP | 4.5864 |
| CLogS | -6.065 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 257.54 |
| Relative PSA | 0.13982 |
| PolarSurfaceArea | 41.46 |
| Druglikeness | 3.0395 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| StereoCon | this enantiomer |
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1 - 3-bromo-N-[(Z)-[(1S)-2,2-dichloro-1-phenylcyclopropyl]methylideneamino]benzamide | 2 - 3-bromo-N-[(Z)-[(1S)-2,2-dichloro-1-phenylcyclopropyl]methylideneamino]benzamide
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