(E)-2-cyano-3-(5-nitrofuran-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
Formula:C13H13N3O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-3-(5-nitrofuran-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(5-nitrofuran-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C13H13N3O5 |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\c1ccc([N+]([O-])=O)o1 |
| InChI | InChI=1S/C13H13N3O5/c14-7-9(6-10-3-4-12(21-10)16(18)19)13(17)15-8-11-2-1-5-20-11/h3-4,6,11H,1-2,5,8H2,(H,15,17)/t11-/m1/s1 |
| InChIK | QNAHJUJPFVQBJR-LLVKDONJSA-N |
| TotalMolweight | 291.262 |
| Molweight | 291.262 |
| MonoisotopicMass | 291.085522 |
| CLogP | 0.1979 |
| CLogS | -3.615 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 226.29 |
| Relative PSA | 0.40917 |
| PolarSurfaceArea | 121.08 |
| Druglikeness | -5.9837 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 7 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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