3-[(E)-2-nitroethenyl]-1H-indole-7-carboxylic acid
Formula:C11H8N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[(E)-2-nitroethenyl]-1H-indole-7-carboxylic acid is a drug-like molecule.
| MolName | 3-[(E)-2-nitroethenyl]-1H-indole-7-carboxylic acid |
| MolecularFormula | C11H8N2O4 |
| Smiles | [O-][N+](/C=C/c1c[nH]c2c1cccc2C(O)=O)=O |
| InChI | InChI=1S/C11H8N2O4/c14-11(15)9-3-1-2-8-7(4-5-13(16)17)6-12-10(8)9/h1-6,12H,(H,14,15) |
| InChIK | OQTADFZRFBAJSC-UHFFFAOYSA-N |
| TotalMolweight | 232.195 |
| Molweight | 232.195 |
| MonoisotopicMass | 232.048408 |
| CLogP | 0.2943 |
| CLogS | -3.164 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 171.7 |
| Relative PSA | 0.41089 |
| PolarSurfaceArea | 98.91 |
| Druglikeness | -5.2593 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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