(E)-2-cyano-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
Formula:C15H15N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C15H15N3O4 |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C15H15N3O4/c16-9-12(15(19)17-10-14-5-2-6-22-14)7-11-3-1-4-13(8-11)18(20)21/h1,3-4,7-8,14H,2,5-6,10H2,(H,17,19)/t14-/m1/s1 |
| InChIK | FORLCXQTZPZBDQ-CQSZACIVSA-N |
| TotalMolweight | 301.301 |
| Molweight | 301.301 |
| MonoisotopicMass | 301.106257 |
| CLogP | 0.6578 |
| CLogS | -3.408 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 236.6 |
| Relative PSA | 0.3317 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -7.5577 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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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