Molecule

ID:79523

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c1-7(13)10-6-8-4-2-3-5-9(8)11(14)12(10)15/h6,14-15H,2-5H2,1H3
InChIKey
LBAAPONJCKJUQM-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc2CCCCc2c(c1O)O
Isomeric Smiles
O=C(c1cc2c(c(c1O)O)CCCC2)C
Calculated Properties
JChem
Acid pKa
9.506892
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0259745
LogD (pH = 7.4)
3.0226572
Log P
3.026017
Molar Refractivity
57.9048
Polarizability
21.764515
Polar Surface Area
57.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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