4-[[1-[(Z)-[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
Formula:C27H18N3O4F
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[[1-[(Z)-[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid is not a drug-like molecule.
| MolName | 4-[[1-[(Z)-[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid |
| MolecularFormula | C27H18N3O4F |
| Smiles | N#Cc(cc1)cc(F)c1C(N/N=C\c(c1ccccc1cc1)c1OCc(cc1)ccc1C(O)=O)=O |
| InChI | InChI=1S/C27H18FN3O4/c28-24-13-18(14-29)7-11-22(24)26(32)31-30-15-23-21-4-2-1-3-19(21)10-12-25(23)35-16-17-5-8-20(9-6-17)27(33)34/h1-13,15H,16H2,(H,31,32)(H,33,34) |
| InChIK | XDNGOUDVCCEATK-UHFFFAOYSA-N |
| TotalMolweight | 467.455 |
| Molweight | 467.455 |
| MonoisotopicMass | 467.128135 |
| CLogP | 5.1656 |
| CLogS | -7.768 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 357.27 |
| Relative PSA | 0.2399 |
| PolarSurfaceArea | 111.78 |
| Druglikeness | -1.7821 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[[1-[(Z)-[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid | 2 - 4-[[1-[(Z)-[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
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