3-Deuterio-3-(4-methoxyphenyl)propanoic acid
PubChem CID: 10702544
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 1.0 |
| Molecular Complexity | 160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-deuterio-3-(4-methoxyphenyl)propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C10H12O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FIUFLISGGHNPSM-QYKNYGDISA-N |
| Fcsp3 | 0.3 |
| Logs | -2.081 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.788 |
| Compound Name | 3-Deuterio-3-(4-methoxyphenyl)propanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 181.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 181.085 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 181.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2380348925620615 |
| Inchi | InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)/i4D |
| Smiles | [2H]C(CC(=O)O)C1=CC=C(C=C1)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients