Molecule

ID:16403

General Information
Structure
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-8-6-11(16-7-12(14)15)9-4-2-3-5-10(9)13-8/h2-6H,7H2,1H3,(H,14,15)
InChIKey
PQNKENIWGLHVKE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cc(C)nc2c1cccc2
Isomeric Smiles
c12c(nc(cc1OCC(=O)O)C)cccc2
Calculated Properties
JChem
Acid pKa
3.6583831
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.41922513
LogD (pH = 7.4)
-1.2092148
Log P
-0.38981304
Molar Refractivity
57.1186
Polarizability
23.569975
Polar Surface Area
59.42
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
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation