3-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid
Formula:C13H12N4O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C13H12N4O3 |
| Smiles | NC(N)=N/N=C\c1ccc(-c2cccc(C(O)=O)c2)o1 |
| InChI | InChI=1S/C13H12N4O3/c14-13(15)17-16-7-10-4-5-11(20-10)8-2-1-3-9(6-8)12(18)19/h1-7H,(H,18,19)(H4,14,15,17) |
| InChIK | SBQSZEFYGKBQNB-UHFFFAOYSA-N |
| TotalMolweight | 272.263 |
| Molweight | 272.263 |
| MonoisotopicMass | 272.090941 |
| CLogP | 1.6808 |
| CLogS | -4.463 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 211.58 |
| Relative PSA | 0.44338 |
| PolarSurfaceArea | 127.2 |
| Druglikeness | 3.7552 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | dimethylene-hydrazine; imine/hydrazone of aldehyde |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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