7-methyl-8-[2-[(1R,2S)-2-methylcyclopropyl]acetyl]-3-propan-2-ylnaphthalene-1,2-dione
PubChem CID: 162876174
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| Topological Polar Surface Area | 51.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 7-methyl-8-[2-[(1R,2S)-2-methylcyclopropyl]acetyl]-3-propan-2-ylnaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TUEMIKSAUYUUDK-GXTWGEPZSA-N |
| Fcsp3 | 0.45 |
| Logs | -4.24 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.131 |
| Compound Name | 7-methyl-8-[2-[(1R,2S)-2-methylcyclopropyl]acetyl]-3-propan-2-ylnaphthalene-1,2-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.194580078260869 |
| Inchi | InChI=1S/C20H22O3/c1-10(2)15-8-13-6-5-11(3)17(18(13)20(23)19(15)22)16(21)9-14-7-12(14)4/h5-6,8,10,12,14H,7,9H2,1-4H3/t12-,14+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]1CC(=O)C2=C(C=CC3=C2C(=O)C(=O)C(=C3)C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients