5-[[3-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
Formula:C24H16N4O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-[[3-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid is not a drug-like molecule.
| MolName | 5-[[3-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid |
| MolecularFormula | C24H16N4O7 |
| Smiles | [O-][N+](c(cc1)cc2c1oc(C(N/N=C\c1cn(Cc3ccc(C(O)=O)o3)c3c1cccc3)=O)c2)=O |
| InChI | InChI=1S/C24H16N4O7/c29-23(22-10-14-9-16(28(32)33)5-7-20(14)35-22)26-25-11-15-12-27(19-4-2-1-3-18(15)19)13-17-6-8-21(34-17)24(30)31/h1-12H,13H2,(H,26,29)(H,30,31) |
| InChIK | XBCVDIQXGOYNRP-UHFFFAOYSA-N |
| TotalMolweight | 472.412 |
| Molweight | 472.412 |
| MonoisotopicMass | 472.101901 |
| CLogP | 3.0431 |
| CLogS | -6.061 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 346.06 |
| Relative PSA | 0.3689 |
| PolarSurfaceArea | 155.79 |
| Druglikeness | 1.0731 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 5-[[3-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid | 2 - 5-[[3-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
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