Molecule
ID:66584
General Information
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-2-16-12(15)9-7-13-10-6-4-3-5-8(10)11(9)14/h3-7H,2H2,1H3,(H,13,14)
InChIKey
YBEOYBKKSWUSBR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2c(c1O)cccc2
Isomeric Smiles
n1cc(c(c2ccccc12)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.474837
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.837556
LogD (pH = 7.4)
2.8372605
Log P
2.83762
Molar Refractivity
58.7341
Polarizability
23.81062
Polar Surface Area
59.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...