[2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
Formula:C21H23NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is a drug-like molecule.
| MolName | [2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate |
| MolecularFormula | C21H23NO5 |
| Smiles | [O-][N+](c1ccc(/C=C/C(OCC(C2(CC(C3)C4)CC4CC3C2)=O)=O)cc1)=O |
| InChI | InChI=1S/C21H23NO5/c23-19(21-10-15-7-16(11-21)9-17(8-15)12-21)13-27-20(24)6-3-14-1-4-18(5-2-14)22(25)26/h1-6,15-17H,7-13H2 |
| InChIK | IUUDVEMIMWECBW-UHFFFAOYSA-N |
| TotalMolweight | 369.416 |
| Molweight | 369.416 |
| MonoisotopicMass | 369.157624 |
| CLogP | 2.685 |
| CLogS | -4.964 |
| H Acceptors | 6 |
| TotalSurfaceArea | 272.66 |
| Relative PSA | 0.24389 |
| PolarSurfaceArea | 89.19 |
| Druglikeness | -4.7927 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 13 |
| Symmetricatoms | 8 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate | 2 - [2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off