Molecule

ID:108113

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClN₃
Molecular Mass
183.6381
Exact Mass
183.05632502
Charge
0
InChI
InChI=1S/C8H9N3.ClH/c9-5-8-10-6-3-1-2-4-7(6)11-8;/h1-4H,5,9H2,(H,10,11);1H
InChIKey
YWLWDIDXKBULLP-UHFFFAOYSA-N
Canonic Smiles
NCc1nc2c([nH]1)cccc2.Cl
Isomeric Smiles
Cl.NCc1nc2c([nH]1)cccc2
Calculated Properties
JChem
Acid pKa
11.490682
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.014676
LogD (pH = 7.4)
-0.32757008
Log P
0.45843887
Molar Refractivity
42.7689
Polarizability
18.061104
Polar Surface Area
54.7
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
References
Bioactivity
Navigation