(E)-2-(cyclopropanecarbonyl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
Formula:C11H8N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(cyclopropanecarbonyl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(cyclopropanecarbonyl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile |
| MolecularFormula | C11H8N2O3S |
| Smiles | N#C/C(/C(C1CC1)=O)=C\c1ccc([N+]([O-])=O)s1 |
| InChI | InChI=1S/C11H8N2O3S/c12-6-8(11(14)7-1-2-7)5-9-3-4-10(17-9)13(15)16/h3-5,7H,1-2H2 |
| InChIK | QSCOYIKVZNRTPU-UHFFFAOYSA-N |
| TotalMolweight | 248.262 |
| Molweight | 248.262 |
| MonoisotopicMass | 248.025563 |
| CLogP | 1.4563 |
| CLogS | -3.854 |
| H Acceptors | 5 |
| TotalSurfaceArea | 183.56 |
| Relative PSA | 0.42155 |
| PolarSurfaceArea | 114.92 |
| Druglikeness | -6.6742 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 4 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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