Molecule

ID:59561

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂O₅
Molecular Mass
318.36428
Exact Mass
318.1467238
Charge
0
InChI
InChI=1S/C18H22O5/c1-3-4-5-6-7-15-12(2)14-9-8-13(22-11-17(19)20)10-16(14)23-18(15)21/h8-10H,3-7,11H2,1-2H3,(H,19,20)
InChIKey
RLKNMGYLNXTJGA-UHFFFAOYSA-N
Canonic Smiles
CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)O
Isomeric Smiles
c1(=O)c(c(c2c(o1)cc(OCC(=O)O)cc2)C)CCCCCC
Calculated Properties
JChem
Acid pKa
3.1136508
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6634948
LogD (pH = 7.4)
0.5620198
Log P
4.02146
Molar Refractivity
85.7405
Polarizability
33.47459
Polar Surface Area
72.83
Rotatable Bonds
8
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