(E)-N-[2-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
Formula:C21H26N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-[2-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[2-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C21H26N2O3 |
| Smiles | [O-][N+](c1ccc(/C=C/C(NCCC2(CC(C3)C4)CC4CC3C2)=O)cc1)=O |
| InChI | InChI=1S/C21H26N2O3/c24-20(6-3-15-1-4-19(5-2-15)23(25)26)22-8-7-21-12-16-9-17(13-21)11-18(10-16)14-21/h1-6,16-18H,7-14H2,(H,22,24) |
| InChIK | YMARMECIXQRPTB-UHFFFAOYSA-N |
| TotalMolweight | 354.448 |
| Molweight | 354.448 |
| MonoisotopicMass | 354.194343 |
| CLogP | 3.2638 |
| CLogS | -5.176 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 270.13 |
| Relative PSA | 0.20331 |
| PolarSurfaceArea | 74.92 |
| Druglikeness | -4.3515 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 13 |
| Symmetricatoms | 8 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-[2-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide | 2 - (E)-N-[2-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
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