5-[[3-[(Z)-2-nitroethenyl]indol-1-yl]methyl]furan-2-carboxylic acid
Formula:C16H12N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-[[3-[(Z)-2-nitroethenyl]indol-1-yl]methyl]furan-2-carboxylic acid is a drug-like molecule.
| MolName | 5-[[3-[(Z)-2-nitroethenyl]indol-1-yl]methyl]furan-2-carboxylic acid |
| MolecularFormula | C16H12N2O5 |
| Smiles | [O-][N+](/C=C\c1cn(Cc2ccc(C(O)=O)o2)c2c1cccc2)=O |
| InChI | InChI=1S/C16H12N2O5/c19-16(20)15-6-5-12(23-15)10-17-9-11(7-8-18(21)22)13-3-1-2-4-14(13)17/h1-9H,10H2,(H,19,20) |
| InChIK | TVUVIADQCUBIFP-UHFFFAOYSA-N |
| TotalMolweight | 312.28 |
| Molweight | 312.28 |
| MonoisotopicMass | 312.074623 |
| CLogP | 1.0273 |
| CLogS | -3.323 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 234.54 |
| Relative PSA | 0.3306 |
| PolarSurfaceArea | 101.19 |
| Druglikeness | -2.5567 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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