(E)-N-cyclooctyl-3-(2-nitrophenyl)prop-2-enamide
Formula:C17H22N2O3
Mutagenic:none
Tumorigenic:low
Reproductive Effective:none
(E)-N-cyclooctyl-3-(2-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-cyclooctyl-3-(2-nitrophenyl)prop-2-enamide |
| MolecularFormula | C17H22N2O3 |
| Smiles | [O-][N+](c1c(/C=C/C(NC2CCCCCCC2)=O)cccc1)=O |
| InChI | InChI=1S/C17H22N2O3/c20-17(18-15-9-4-2-1-3-5-10-15)13-12-14-8-6-7-11-16(14)19(21)22/h6-8,11-13,15H,1-5,9-10H2,(H,18,20) |
| InChIK | YLXNWUMLWGEOQZ-UHFFFAOYSA-N |
| TotalMolweight | 302.373 |
| Molweight | 302.373 |
| MonoisotopicMass | 302.163043 |
| CLogP | 3.4752 |
| CLogS | -4.565 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 247.96 |
| Relative PSA | 0.22149 |
| PolarSurfaceArea | 74.92 |
| Druglikeness | -9.424 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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