Molecule

ID:113747

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₄
Molecular Mass
208.21058
Exact Mass
208.07355886
Charge
0
InChI
InChI=1S/C11H12O4/c1-11(2)3-7(12)9-6(10(13)14)5-15-8(9)4-11/h5H,3-4H2,1-2H3,(H,13,14)
InChIKey
KOXFZRZSHOMWOM-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)(C)Cc2c1c(co2)C(=O)O
Isomeric Smiles
c12c(coc1CC(CC2=O)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
5.217801
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9657003
LogD (pH = 7.4)
-0.73583585
Log P
1.430113
Molar Refractivity
53.1515
Polarizability
19.983976
Polar Surface Area
67.51
Rotatable Bonds
1
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