Molecule

ID:79537

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈O₅
Molecular Mass
290.31112
Exact Mass
290.11542368
Charge
0
InChI
InChI=1S/C16H18O5/c1-3-4-10-7-12(17)15-13(20-9-11-8-19-11)5-6-14(18-2)16(15)21-10/h5-7,11H,3-4,8-9H2,1-2H3
InChIKey
OBWCHYPBSJDAEV-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(=O)c2c(o1)c(OC)ccc2OCC1CO1
Isomeric Smiles
o1c2c(c(ccc2OC)OCC2OC2)c(=O)cc1CCC
Calculated Properties
JChem
Acid pKa
14.748631
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.3645685
LogD (pH = 7.4)
2.3645685
Log P
2.3645685
Molar Refractivity
77.9033
Polarizability
29.84844
Polar Surface Area
57.29
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