3-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]propanamide
Formula:C23H20N5O2Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]propanamide is a drug-like molecule.
| MolName | 3-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]propanamide |
| MolecularFormula | C23H20N5O2Br |
| Smiles | O=C(CCn1nnc2c1cccc2)N/N=C\c(cccc1)c1OCc(cc1)ccc1Br |
| InChI | InChI=1S/C23H20BrN5O2/c24-19-11-9-17(10-12-19)16-31-22-8-4-1-5-18(22)15-25-27-23(30)13-14-29-21-7-3-2-6-20(21)26-28-29/h1-12,15H,13-14,16H2,(H,27,30) |
| InChIK | KGXSWFSUNNBGNE-UHFFFAOYSA-N |
| TotalMolweight | 478.349 |
| Molweight | 478.349 |
| MonoisotopicMass | 477.080036 |
| CLogP | 4.3712 |
| CLogS | -5.785 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 337.98 |
| Relative PSA | 0.22137 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | -0.85016 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 3-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]propanamide | 2 - 3-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]propanamide
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