[4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
Formula:C22H17N2O4F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is a drug-like molecule.
| MolName | [4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate |
| MolecularFormula | C22H17N2O4F |
| Smiles | O[C@@H](C(N/N=C\c(cc1)ccc1OC(c1cccc(F)c1)=O)=O)c1ccccc1 |
| InChI | InChI=1S/C22H17FN2O4/c23-18-8-4-7-17(13-18)22(28)29-19-11-9-15(10-12-19)14-24-25-21(27)20(26)16-5-2-1-3-6-16/h1-14,20,26H,(H,25,27)/t20-/m1/s1 |
| InChIK | RQLZZHFFOWVCEJ-HXUWFJFHSA-N |
| TotalMolweight | 392.385 |
| Molweight | 392.385 |
| MonoisotopicMass | 392.117236 |
| CLogP | 3.6609 |
| CLogS | -4.922 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 299.7 |
| Relative PSA | 0.24074 |
| PolarSurfaceArea | 87.99 |
| Druglikeness | 3.5493 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - [4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate | 2 - [4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off