o-Benzylbenzoic acid
PubChem CID: 11924
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| Compound Synonyms | 2-Benzylbenzoic acid, 612-35-1, o-Benzylbenzoic acid, alpha-Phenyl-o-toluic acid, 2-(PHENYLMETHYL)BENZOIC ACID, XGQ9B53P0K, EINECS 210-305-2, MFCD00002484, NSC-74872, BENZYLBENZOIC ACID, O-, CHEMBL1879588, Benzoic acid, 2-(phenylmethyl)-, DTXSID20210104, .ALPHA.-PHENYL-O-TOLUIC ACID, NSC 74872, .ALPHA.-PHENYL-2-TOLUIC ACID, O-DIPHENYLMETHANECARBOXYLIC ACID, O-TOLUIC ACID, .ALPHA.-PHENYL-, 2-BenzYl-Benzoic Acid, , A-Phenyl-o-toluic acid, UNII-XGQ9B53P0K, benzyl-benzoic acid, 2-Benzyl-benzoesaure, o-benzyl-benzoic acid, ?-Phenyl-o-toluic acid, +/--Phenyl-o-toluic acid, alpha -Phenyl-o-toluic acid, NCIOpen2_003900, Oprea1_592465, SCHEMBL23003, 2-(phenylmethyl) benzoic acid, DTXCID80132595, alpha-Phenyl-o-toluic acid, 97%, ALPHA-PHENYL-2-TOLUIC ACID, AAA61235, BCP10381, NSC74872, BDBM50129031, STL280198, ALPHA-PHENYL-ORTHO-TOLUIC ACID, O-TOLUIC ACID, ALPHA-PHENYL-, AKOS000120266, CS-W015011, HY-W014295, NCGC00166230-01, AS-57303, PD171654, SY045478, DB-053816, NS00034614, EN300-20319, D70418, Q27293838, Z104477732, 17d, 210-305-2 |
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| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 231.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9UBT6, Q9K2N0 |
| Iupac Name | 2-benzylbenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C14H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FESDHLLVLYZNFY-UHFFFAOYSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.417 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.503 |
| Compound Name | o-Benzylbenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 212.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 212.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9682376 |
| Inchi | InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16) |
| Smiles | C1=CC=C(C=C1)CC2=CC=CC=C2C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all