Molecule

ID:18552

General Information
Structure
Molecular Formula
C₆H₈ClN₃O
Molecular Mass
173.60022
Exact Mass
173.03558957
Charge
0
InChI
InChI=1S/C6H8ClN3O/c1-10-3-2-5(9-10)8-6(11)4-7/h2-3H,4H2,1H3,(H,8,9,11)
InChIKey
RCSGAPCWQGHIPV-UHFFFAOYSA-N
Canonic Smiles
Cn1ccc(n1)NC(=O)CCl
Isomeric Smiles
n1c(ccn1C)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
11.387128
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7706029
LogD (pH = 7.4)
0.77057487
Log P
0.7706176
Molar Refractivity
54.8911
Polarizability
15.715188
Polar Surface Area
46.92
Rotatable Bonds
2
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