5-[5-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
Formula:C14H11N6O3Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
5-[5-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid is a drug-like molecule.
| MolName | 5-[5-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid |
| MolecularFormula | C14H11N6O3Cl |
| Smiles | Nn1c(N/N=C\c2ccc(-c(cc3)cc(C(O)=O)c3Cl)o2)nnc1 |
| InChI | InChI=1S/C14H11ClN6O3/c15-11-3-1-8(5-10(11)13(22)23)12-4-2-9(24-12)6-17-19-14-20-18-7-21(14)16/h1-7H,16H2,(H,19,20)(H,22,23) |
| InChIK | ADKOVYRJJLDMFK-UHFFFAOYSA-N |
| TotalMolweight | 346.733 |
| Molweight | 346.733 |
| MonoisotopicMass | 346.058116 |
| CLogP | 4.1293 |
| CLogS | -6.963 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 253.45 |
| Relative PSA | 0.42336 |
| PolarSurfaceArea | 131.56 |
| Druglikeness | 3.8288 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-[5-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid | 2 - 5-[5-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
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