Acetic acid, isobornyl ester, exo-
PubChem CID: 220601
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| Compound Synonyms | Isobornyl thiocyanatoacetate, ISOBORNYL THIOCYANOACETATE, NSC-3535, SCHEMBL5933205, CHEMBL1321590, NSC3552, Acetic acid, isobornyl ester, exo-, NCGC00013037, NCGC00013037-02, NCGC00096164-01, WLN: L55 ATJ A1 A1 B1 COV1SCN, NS00006645, Acetic acid, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo- |
|---|---|
| Topological Polar Surface Area | 75.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P02545, P00352, P11473 |
| Iupac Name | [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate |
| Prediction Hob | 1.0 |
| Target Id | NPT483, NPT94 |
| Xlogp | 4.0 |
| Molecular Formula | C13H19NO2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXEVGHXRXDBAOB-GBIKHYSHSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -4.301 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.474 |
| Compound Name | Acetic acid, isobornyl ester, exo- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 253.114 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 253.114 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 253.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3157754 |
| Inchi | InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10+,13-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C1(C)C)C[C@@H]2OC(=O)CSC#N |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all