3-[5-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C21H16N6O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C21H16N6O4 |
| Smiles | OC(c1cc(-c2ccc(/C=N\NC(Cn3nnc(-c4ccccc4)n3)=O)o2)ccc1)=O |
| InChI | InChI=1S/C21H16N6O4/c28-19(13-27-25-20(24-26-27)14-5-2-1-3-6-14)23-22-12-17-9-10-18(31-17)15-7-4-8-16(11-15)21(29)30/h1-12H,13H2,(H,23,28)(H,29,30) |
| InChIK | XDOBFARPNIOBJD-UHFFFAOYSA-N |
| TotalMolweight | 416.396 |
| Molweight | 416.396 |
| MonoisotopicMass | 416.123304 |
| CLogP | 2.9369 |
| CLogS | -5.262 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 319.54 |
| Relative PSA | 0.36315 |
| PolarSurfaceArea | 135.5 |
| Druglikeness | 2.8175 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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