Molecule

ID:59604

General Information
Structure
Molecular Formula
C₁₂H₁₀O₄
Molecular Mass
218.2054
Exact Mass
218.0579088
Charge
0
InChI
InChI=1S/C12H10O4/c13-6-4-9(14)11-7-2-1-3-8(7)12(15)16-10(11)5-6/h4-5,13-14H,1-3H2
InChIKey
JZDAPLLTAVOOGR-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(O)c2c(c1)oc(=O)c1c2CCC1
Isomeric Smiles
c12c3c(oc(=O)c1CCC2)cc(cc3O)O
Calculated Properties
JChem
Acid pKa
7.3970003
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8465805
LogD (pH = 7.4)
1.5430034
Log P
1.8520168
Molar Refractivity
56.9483
Polarizability
21.736532
Polar Surface Area
66.76
Rotatable Bonds
0
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