Molecule

ID:80621

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6,11H,1,4-5,7H2
InChIKey
FREFWPXUSXRBLF-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc2c(c1)OCCCO2
Isomeric Smiles
O1c2cc(ccc2OCCC1)CO
Calculated Properties
JChem
Acid pKa
14.949526
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7789883
LogD (pH = 7.4)
0.7789883
Log P
0.7789883
Molar Refractivity
48.6967
Polarizability
18.940155
Polar Surface Area
38.69
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