2-chloro-5-[5-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C18H12N3O5Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-chloro-5-[5-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 2-chloro-5-[5-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C18H12N3O5Cl |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c1ccc(-c(cc2)cc(C(O)=O)c2Cl)o1)=O |
| InChI | InChI=1S/C18H12ClN3O5/c19-16-7-1-11(9-15(16)18(23)24)17-8-6-14(27-17)10-20-21-12-2-4-13(5-3-12)22(25)26/h1-10,21H,(H,23,24) |
| InChIK | JUKFCCXSRMYFQR-UHFFFAOYSA-N |
| TotalMolweight | 385.762 |
| Molweight | 385.762 |
| MonoisotopicMass | 385.046549 |
| CLogP | 4.9493 |
| CLogS | -5.818 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 281.88 |
| Relative PSA | 0.3322 |
| PolarSurfaceArea | 120.65 |
| Druglikeness | -0.79092 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-chloro-5-[5-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid | 2 - 2-chloro-5-[5-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
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