2-(benzotriazol-1-yl)-N-[(Z)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
Formula:C22H17N5O2ClF
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-(benzotriazol-1-yl)-N-[(Z)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(benzotriazol-1-yl)-N-[(Z)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide |
| MolecularFormula | C22H17N5O2ClF |
| Smiles | O=C(Cn1nnc2c1cccc2)N/N=C\c(cc(cc1)Cl)c1OCc1cc(F)ccc1 |
| InChI | InChI=1S/C22H17ClFN5O2/c23-17-8-9-21(31-14-15-4-3-5-18(24)10-15)16(11-17)12-25-27-22(30)13-29-20-7-2-1-6-19(20)26-28-29/h1-12H,13-14H2,(H,27,30) |
| InChIK | MWSLDQWBFJUVON-UHFFFAOYSA-N |
| TotalMolweight | 437.861 |
| Molweight | 437.861 |
| MonoisotopicMass | 437.10548 |
| CLogP | 3.8984 |
| CLogS | -5.731 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 327.36 |
| Relative PSA | 0.22856 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | -0.46268 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - 2-(benzotriazol-1-yl)-N-[(Z)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide | 2 - 2-(benzotriazol-1-yl)-N-[(Z)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off