Molecule

ID:79558

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₄
Molecular Mass
224.25304
Exact Mass
224.10485899
Charge
0
InChI
InChI=1S/C12H16O4/c1-3-15-7-8-16-11-6-4-5-10(14)12(11)9(2)13/h4-6,14H,3,7-8H2,1-2H3
InChIKey
UQXOTLVZBQYIMX-UHFFFAOYSA-N
Canonic Smiles
CCOCCOc1cccc(c1C(=O)C)O
Isomeric Smiles
O=C(c1c(cccc1OCCOCC)O)C
Calculated Properties
JChem
Acid pKa
10.2059555
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0294807
LogD (pH = 7.4)
2.028816
Log P
2.0294893
Molar Refractivity
60.697
Polarizability
23.422445
Polar Surface Area
55.76
Rotatable Bonds
6
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