Molecule

ID:35199

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₃
Molecular Mass
266.68034
Exact Mass
266.0458199
Charge
0
InChI
InChI=1S/C12H11ClN2O3/c1-2-18-10-4-3-7(5-9(10)13)11-8(12(16)17)6-14-15-11/h3-6H,2H2,1H3,(H,14,15)(H,16,17)
InChIKey
GTARPROONRROPB-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1Cl)c1n[nH]cc1C(=O)O
Isomeric Smiles
c1(c(n[nH]c1)c1cc(c(cc1)OCC)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.384426
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.65379965
LogD (pH = 7.4)
-0.63931227
Log P
2.7712698
Molar Refractivity
67.7824
Polarizability
26.688295
Polar Surface Area
75.21
Rotatable Bonds
4
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