Molecule

ID:136787

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₆
Molecular Mass
216.18798
Exact Mass
216.0633881
Charge
0
InChI
InChI=1S/C9H12O6/c1-2-8(12)14-5-6-15-9(13)4-3-7(10)11/h2H,1,3-6H2,(H,10,11)
InChIKey
UZDMJPAQQFSMMV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)OCCOC(=O)C=C
Isomeric Smiles
C=CC(=O)OCCOC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.761546
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2512819
LogD (pH = 7.4)
-2.79156
Log P
0.48806083
Molar Refractivity
48.3976
Polarizability
19.314577
Polar Surface Area
89.9
Rotatable Bonds
9
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