Ethyl 4-deuteriobenzoate
PubChem CID: 11240586
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 1.0 |
| Molecular Complexity | 126.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 4-deuteriobenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C9H10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTZQAGJQAFMTAQ-WFVSFCRTSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.63 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.639 |
| Compound Name | Ethyl 4-deuteriobenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 151.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 151.074 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 151.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6461715946599638 |
| Inchi | InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3/i3D |
| Smiles | [2H]C1=CC=C(C=C1)C(=O)OCC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Fulva (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Paederia Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients