P-Nitrophenyl cyclohexanecarboxylate
PubChem CID: 26104
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| Compound Synonyms | P-NITROPHENYL CYCLOHEXANECARBOXYLATE, 13551-17-2, Cyclohexanecarboxylic acid, 4-nitrophenyl ester, 4-nitrophenyl cyclohexanoate, SCHEMBL11602621, DTXSID50159431, UCQFTYKBLBJWIO-UHFFFAOYSA-N, Cyclohexanecarboxylic acid 4-nitro-phenyl ester |
|---|---|
| Topological Polar Surface Area | 72.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-nitrophenyl) cyclohexanecarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C13H15NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UCQFTYKBLBJWIO-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -5.612 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.687 |
| Compound Name | P-Nitrophenyl cyclohexanecarboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 249.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 249.1 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 249.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6235158666666663 |
| Inchi | InChI=1S/C13H15NO4/c15-13(10-4-2-1-3-5-10)18-12-8-6-11(7-9-12)14(16)17/h6-10H,1-5H2 |
| Smiles | C1CCC(CC1)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-] |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients