Molecule

ID:89157

General Information
Structure
MolImage
Molecular Formula
C₇H₆O₇
Molecular Mass
202.11834
Exact Mass
202.01135253
Charge
0
InChI
InChI=1S/C7H4O6.H2O/c8-3-1-4(6(9)10)13-5(2-3)7(11)12;/h1-2H,(H,9,10)(H,11,12);1H2
InChIKey
KJZJAKSEIQOKAK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1oc(cc(=O)c1)C(=O)O.O
Isomeric Smiles
o1c(cc(=O)cc1C(=O)O)C(=O)O.O
Calculated Properties
JChem
Acid pKa
1.705296
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-6.158254
LogD (pH = 7.4)
-7.1843853
Log P
-0.15356745
Molar Refractivity
40.5461
Polarizability
14.548089
Polar Surface Area
100.9
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation