[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
Formula:C22H24N2O4Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is a drug-like molecule.
| MolName | [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate |
| MolecularFormula | C22H24N2O4Cl2 |
| Smiles | O=C(COC(/C=C/c(cc1)cc(Cl)c1Cl)=O)NC(NC1(CC(C2)C3)CC3CC2C1)=O |
| InChI | InChI=1S/C22H24Cl2N2O4/c23-17-3-1-13(8-18(17)24)2-4-20(28)30-12-19(27)25-21(29)26-22-9-14-5-15(10-22)7-16(6-14)11-22/h1-4,8,14-16H,5-7,9-12H2,(H2,25,26,27,29) |
| InChIK | DHAZHBOWQKDWQF-UHFFFAOYSA-N |
| TotalMolweight | 451.349 |
| Molweight | 451.349 |
| MonoisotopicMass | 450.111312 |
| CLogP | 4.0584 |
| CLogS | -6.162 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 320.5 |
| Relative PSA | 0.22477 |
| PolarSurfaceArea | 84.5 |
| Druglikeness | 1.6268 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 6 |
| Amides | 2 |
| StereoCon |
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1 - [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate | 2 - [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
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