2-chloro-5-[(2Z)-2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
Formula:C21H16N2O3ClF
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-chloro-5-[(2Z)-2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid is not a drug-like molecule.
| MolName | 2-chloro-5-[(2Z)-2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid |
| MolecularFormula | C21H16N2O3ClF |
| Smiles | OC(c(cc(cc1)N/N=C\c2cc(OCc(cc3)ccc3F)ccc2)c1Cl)=O |
| InChI | InChI=1S/C21H16ClFN2O3/c22-20-9-8-17(11-19(20)21(26)27)25-24-12-15-2-1-3-18(10-15)28-13-14-4-6-16(23)7-5-14/h1-12,25H,13H2,(H,26,27) |
| InChIK | VTXJRYSYSOKUQW-UHFFFAOYSA-N |
| TotalMolweight | 398.82 |
| Molweight | 398.82 |
| MonoisotopicMass | 398.083348 |
| CLogP | 6.3809 |
| CLogS | -5.553 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 298.63 |
| Relative PSA | 0.19794 |
| PolarSurfaceArea | 70.92 |
| Druglikeness | 0.26397 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-chloro-5-[(2Z)-2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid | 2 - 2-chloro-5-[(2Z)-2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
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