5-[[3-[(Z)-[(3-nitropyridin-2-yl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
Formula:C20H15N5O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-[[3-[(Z)-[(3-nitropyridin-2-yl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid is a drug-like molecule.
| MolName | 5-[[3-[(Z)-[(3-nitropyridin-2-yl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid |
| MolecularFormula | C20H15N5O5 |
| Smiles | [O-][N+](c1c(N/N=C\c2cn(Cc3ccc(C(O)=O)o3)c3c2cccc3)nccc1)=O |
| InChI | InChI=1S/C20H15N5O5/c26-20(27)18-8-7-14(30-18)12-24-11-13(15-4-1-2-5-16(15)24)10-22-23-19-17(25(28)29)6-3-9-21-19/h1-11H,12H2,(H,21,23)(H,26,27) |
| InChIK | JPAKZBUKXNWUEI-UHFFFAOYSA-N |
| TotalMolweight | 405.369 |
| Molweight | 405.369 |
| MonoisotopicMass | 405.10732 |
| CLogP | 3.5273 |
| CLogS | -4.036 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 302.78 |
| Relative PSA | 0.36819 |
| PolarSurfaceArea | 138.47 |
| Druglikeness | -0.68213 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 5-[[3-[(Z)-[(3-nitropyridin-2-yl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid | 2 - 5-[[3-[(Z)-[(3-nitropyridin-2-yl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
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