2-(5-nitrofuran-2-yl)prop-2-enoic acid
Formula:C7H5NO5
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-(5-nitrofuran-2-yl)prop-2-enoic acid is a drug-like molecule.
| MolName | 2-(5-nitrofuran-2-yl)prop-2-enoic acid |
| MolecularFormula | C7H5NO5 |
| Smiles | C=C(C(O)=O)c1ccc([N+]([O-])=O)o1 |
| InChI | InChI=1S/C7H5NO5/c1-4(7(9)10)5-2-3-6(13-5)8(11)12/h2-3H,1H2,(H,9,10) |
| InChIK | CPDMLLBSRYTVHD-UHFFFAOYSA-N |
| TotalMolweight | 183.119 |
| Molweight | 183.119 |
| MonoisotopicMass | 183.016774 |
| CLogP | -0.0749 |
| CLogS | -2.292 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 133.47 |
| Relative PSA | 0.52948 |
| PolarSurfaceArea | 96.26 |
| Druglikeness | -7.1743 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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