Methylbenzoyl formate
PubChem CID: 20063091
Connections displayed (default: 10).
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| Compound Synonyms | methylbenzoyl formate, SCHEMBL308092 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | formyl 2-methylbenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C9H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAEFHXWWOCVZKR-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -6.248 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.343 |
| Compound Name | Methylbenzoyl formate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 164.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.629992 |
| Inchi | InChI=1S/C9H8O3/c1-7-4-2-3-5-8(7)9(11)12-6-10/h2-6H,1H3 |
| Smiles | CC1=CC=CC=C1C(=O)OC=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients