4-[[4-bromo-2-[(Z)-[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
Formula:C23H15N3O4BrF
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[[4-bromo-2-[(Z)-[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[[4-bromo-2-[(Z)-[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid |
| MolecularFormula | C23H15N3O4BrF |
| Smiles | N#Cc(cc1)cc(F)c1C(N/N=C\c(cc(cc1)Br)c1OCc(cc1)ccc1C(O)=O)=O |
| InChI | InChI=1S/C23H15BrFN3O4/c24-18-6-8-21(32-13-14-1-4-16(5-2-14)23(30)31)17(10-18)12-27-28-22(29)19-7-3-15(11-26)9-20(19)25/h1-10,12H,13H2,(H,28,29)(H,30,31) |
| InChIK | BREZBONDNDZKRN-UHFFFAOYSA-N |
| TotalMolweight | 496.291 |
| Molweight | 496.291 |
| MonoisotopicMass | 495.022996 |
| CLogP | 4.6964 |
| CLogS | -6.996 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 341.3 |
| Relative PSA | 0.25113 |
| PolarSurfaceArea | 111.78 |
| Druglikeness | -3.5721 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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 - 4-[[4-bromo-2-[(Z)-[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid | 2 - 4-[[4-bromo-2-[(Z)-[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
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