5-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
Formula:C20H13N3O8
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid is not a drug-like molecule.
| MolName | 5-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid |
| MolecularFormula | C20H13N3O8 |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C\c1ccc(-c2cc(C(O)=O)cc(C(O)=O)c2)o1)=O)=O |
| InChI | InChI=1S/C20H13N3O8/c24-18(11-1-3-15(4-2-11)23(29)30)22-21-10-16-5-6-17(31-16)12-7-13(19(25)26)9-14(8-12)20(27)28/h1-10H,(H,22,24)(H,25,26)(H,27,28) |
| InChIK | MQKQCDYRICXGGH-UHFFFAOYSA-N |
| TotalMolweight | 423.336 |
| Molweight | 423.336 |
| MonoisotopicMass | 423.070267 |
| CLogP | 2.1891 |
| CLogS | -5.667 |
| H Acceptors | 11 |
| H Donors | 3 |
| TotalSurfaceArea | 308.31 |
| Relative PSA | 0.4308 |
| PolarSurfaceArea | 175.02 |
| Druglikeness | 1.2565 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 7 |
| AcidicOxygens | 3 |
| StereoCon |
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