4-Carbamoyl-2-methylbenzoate
PubChem CID: 90475391
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 221.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-carbamoyl-2-methylbenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C9H8NO3- |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGEPNRWKNPFLJQ-UHFFFAOYSA-M |
| Fcsp3 | 0.1111111111111111 |
| Logs | -2.31 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.358 |
| Compound Name | 4-Carbamoyl-2-methylbenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.05 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 178.05 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 178.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.269273861538461 |
| Inchi | InChI=1S/C9H9NO3/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H2,10,11)(H,12,13)/p-1 |
| Smiles | CC1=C(C=CC(=C1)C(=O)N)C(=O)[O-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients