Molecule

ID:119765

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄O₄
Molecular Mass
234.24786
Exact Mass
234.08920893
Charge
0
InChI
InChI=1S/C13H14O4/c1-2-3-4-8-5-13(16)17-12-7-11(15)10(14)6-9(8)12/h5-7,14-15H,2-4H2,1H3
InChIKey
WJBWKTBZEDZSTF-UHFFFAOYSA-N
Canonic Smiles
CCCCc1cc(=O)oc2c1cc(O)c(c2)O
Isomeric Smiles
c12c(c(cc(=O)o1)CCCC)cc(c(c2)O)O
Calculated Properties
JChem
Acid pKa
7.869941
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8074937
LogD (pH = 7.4)
2.6836193
Log P
2.8093295
Molar Refractivity
63.5954
Polarizability
24.287624
Polar Surface Area
66.76
Rotatable Bonds
3
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