Molecule

ID:16977

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈O₃
Molecular Mass
176.16872
Exact Mass
176.04734412
Charge
0
InChI
InChI=1S/C10H8O3/c1-6-4-8-5-7(10(11)12)2-3-9(8)13-6/h2-5H,1H3,(H,11,12)
InChIKey
JTNYNAOEJXGMCQ-UHFFFAOYSA-N
Canonic Smiles
Cc1oc2c(c1)cc(cc2)C(=O)O
Isomeric Smiles
c12cc(oc1ccc(C(=O)O)c2)C
Calculated Properties
JChem
Acid pKa
3.9562259
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.1217438
LogD (pH = 7.4)
-1.3433342
Log P
1.9895134
Molar Refractivity
47.305
Polarizability
18.790638
Polar Surface Area
50.44
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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