Standard Compound Records

Database Entry: cq_12866

2D-Structure

3D-Structure

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Basic Information

Name:DIPHENYLACETIC ACID
Synonyms:DIPHENYLACETIC ACID;2,2-diphenylethanoic acid
Molecular Weight:212.24388
Formula:C14H12O2
CAS:
Isomeric SMILES:c1ccc(cc1)C(c2ccccc2)C(=O)O
Canonical SMILES:OC(=O)C(c1ccccc1)c2ccccc2
InChI:InChI=1/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.88 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|DFA|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|diphenylacetic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00734 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4271213,28,141414180.0N_AN_AN_A
2O136271515N_AN_AN_AN_A
3C317921,15,4331.39N_AN_AN_A
4C3211017,25,8771.275N_AN_AN_A
5C4251121,22,2811111.75N_AN_AN_A
6C3221025,18,9871.275N_AN_AN_A
7C318922,15,5431.39N_AN_AN_A
8C315817,18,2111.425N_AN_AN_A
9C4261123,24,28121138.9N_AN_AN_A
10C3231026,19,109731.1N_AN_AN_A
11C319923,16,65325.8N_AN_AN_A
12C316819,20,32128.3N_AN_AN_A
13C320916,24,76325.8N_AN_AN_A
14C3241026,20,1110731.1N_AN_AN_A
15C3281327,25,26,12131353.6N_AN_AN_A
16O14727,11615N_AN_AN_AN_A
17H4317N_AN_A1.49N_AN_AN_A
18H8421N_AN_A1.525N_AN_AN_A
19H9422N_AN_A1.525N_AN_AN_A
20H5318N_AN_A1.49N_AN_AN_A
21H2215N_AN_A1.455N_AN_AN_A
22H10423N_AN_A1.57N_AN_AN_A
23H6319N_AN_A1.6N_AN_AN_A
24H3216N_AN_A1.58N_AN_AN_A
25H7320N_AN_A1.6N_AN_AN_A
26H11424N_AN_A1.57N_AN_AN_A
27H12528N_AN_A2.33N_AN_AN_A
28H1114N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:212.083729629
C13N14 Mass data:226.130697359
C12N15 Mass data:212.083729629
C13N15 Mass data:226.130697359

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb
Similar Structure:
Comments: