(E)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
Formula:C14H16N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C14H16N2O4 |
| Smiles | [O-][N+](c1cc(/C=C/C(NCC2OCCC2)=O)ccc1)=O |
| InChI | InChI=1S/C14H16N2O4/c17-14(15-10-13-5-2-8-20-13)7-6-11-3-1-4-12(9-11)16(18)19/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,15,17)/t13-/m1/s1 |
| InChIK | QZCNBJDBPPTBAS-CYBMUJFWSA-N |
| TotalMolweight | 276.291 |
| Molweight | 276.291 |
| MonoisotopicMass | 276.111008 |
| CLogP | 0.8058 |
| CLogS | -3.136 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 216.68 |
| Relative PSA | 0.29961 |
| PolarSurfaceArea | 84.15 |
| Druglikeness | -5.7894 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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