2-acetyloxybenzoic acid
PubChem CID: 24847964
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-acetyloxybenzoic acid, [(2R,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate, 1,3,7-trimethylpurine-2,6-dione, hydrochloride |
| Prediction Hob | 1.0 |
| Molecular Formula | C39H48ClN5O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFOLVAGTJPDWEQ-JURULQHISA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.61 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.633 |
| Compound Name | 2-acetyloxybenzoic acid, [(2R,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate, 1,3,7-trimethylpurine-2,6-dione, hydrochloride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 749.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 749.319 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 750.3 |
| Covalent Unit Count | 4.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.74339773207547 |
| Inchi | InChI=1S/C22H29NO2.C9H8O4.C8H10N4O2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19, 1-6(10)13-8-5-3-2-4-7(8)9(11)12, 1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2, /h6-15,18H,5,16-17H2,1-4H3, 2-5H,1H3,(H,11,12), 4H,1-3H3, 1H/t18-,22-, , , /m1.../s1 |
| Smiles | CCC(=O)O[C@@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C.CC(=O)OC1=CC=CC=C1C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.Cl |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coffea Liberica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cola Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Firmiana Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ilex Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ilex Paraguariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Paullinia Cupana (Plant) Rel Props:Source_db:cmaup_ingredients