Molecule

ID:122739

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁Cl₂N₃O
Molecular Mass
236.09844
Exact Mass
235.02791735
Charge
0
InChI
InChI=1S/C8H9N3O.2ClH/c9-5-1-2-6-7(3-5)11-8(4-12)10-6;;/h1-3,12H,4,9H2,(H,10,11);2*1H
InChIKey
LKZUGRVRZWCTEG-UHFFFAOYSA-N
Canonic Smiles
OCc1nc2c([nH]1)ccc(c2)N.Cl.Cl
Isomeric Smiles
n1c([nH]c2c1cc(N)cc2)CO.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.145566
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.0252848
LogD (pH = 7.4)
-0.2944071
Log P
-0.26360527
Molar Refractivity
45.8118
Polarizability
18.23395
Polar Surface Area
74.93
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