Molecule

ID:28190

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₆O₃
Molecular Mass
272.64846
Exact Mass
272.04246586
Charge
0
InChI
InChI=1S/C8H9ClN6O3/c1-2-17-8(16)5-4(3-9)15(14-11-5)7-6(10)12-18-13-7/h2-3H2,1H3,(H2,10,12)
InChIKey
QGQVCNGRDXLGAV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nnn(c1CCl)c1nonc1N
Isomeric Smiles
n1(c2c(non2)N)c(c(nn1)C(=O)OCC)CCl
Calculated Properties
JChem
Acid pKa
12.604571
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.68040127
LogD (pH = 7.4)
0.68039876
Log P
0.6804013
Molar Refractivity
64.621
Polarizability
22.45416
Polar Surface Area
121.95
Rotatable Bonds
5
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