(E)-2-(furan-2-carbonyl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
Formula:C12H6N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(furan-2-carbonyl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(furan-2-carbonyl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile |
| MolecularFormula | C12H6N2O4S |
| Smiles | N#C/C(/C(c1ccco1)=O)=C\c1ccc([N+]([O-])=O)s1 |
| InChI | InChI=1S/C12H6N2O4S/c13-7-8(12(15)10-2-1-5-18-10)6-9-3-4-11(19-9)14(16)17/h1-6H |
| InChIK | KYNIZFXBIQSOKI-UHFFFAOYSA-N |
| TotalMolweight | 274.256 |
| Molweight | 274.256 |
| MonoisotopicMass | 274.004828 |
| CLogP | 1.4791 |
| CLogS | -4.414 |
| H Acceptors | 6 |
| TotalSurfaceArea | 206.49 |
| Relative PSA | 0.44307 |
| PolarSurfaceArea | 128.06 |
| Druglikeness | -7.5628 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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