Molecule

ID:120287

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O₃
Molecular Mass
232.66412
Exact Mass
232.06146997
Charge
0
InChI
InChI=1S/C9H12N2O3.ClH/c1-5(2)3-6-4-7(8(12)13)11-9(14)10-6;/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14);1H
InChIKey
BYEKQFVYFZAQDM-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1cc(nc(=O)[nH]1)C(=O)O)C.Cl
Isomeric Smiles
n1c(=O)[nH]c(cc1C(=O)O)CC(C)C.Cl
Calculated Properties
JChem
Acid pKa
3.2386088
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.215509
LogD (pH = 7.4)
-2.4135683
Log P
1.0254457
Molar Refractivity
50.8429
Polarizability
18.866688
Polar Surface Area
78.76
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