Molecule

ID:55771

General Information
Structure
MolImage
Molecular Formula
C₆H₉ClN₂O
Molecular Mass
160.60146
Exact Mass
160.0403406
Charge
0
InChI
InChI=1S/C6H8N2O.ClH/c1-2-5-3-4-7-6(9)8-5;/h3-4H,2H2,1H3,(H,7,8,9);1H
InChIKey
PUKIIVPSAUYERF-UHFFFAOYSA-N
Canonic Smiles
CCc1ccnc(n1)O.Cl
Isomeric Smiles
c1(nc(ccn1)CC)O.Cl
Calculated Properties
JChem
Acid pKa
13.6648655
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2568612
LogD (pH = 7.4)
1.2568619
Log P
1.2568622
Molar Refractivity
33.8676
Polarizability
12.767265
Polar Surface Area
46.01
Rotatable Bonds
1
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