Molecule

ID:36009

General Information
Structure
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-3-15-12(14)11-8(2)9-6-4-5-7-10(9)13-11/h4-7,13H,3H2,1-2H3
InChIKey
OZQXZSIVKVCSDF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1C)cccc2
Isomeric Smiles
c1ccc2[nH]c(c(c2c1)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
12.482332
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8657153
LogD (pH = 7.4)
2.8657122
Log P
2.8657153
Molar Refractivity
58.8371
Polarizability
23.580887
Polar Surface Area
42.09
Rotatable Bonds
3
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
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation