Molecule

ID:112357

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂
Molecular Mass
168.62346
Exact Mass
168.04542598
Charge
0
InChI
InChI=1S/C8H8N2.ClH/c1-6-9-7-4-2-3-5-8(7)10-6;/h2-5H,1H3,(H,9,10);1H
InChIKey
WKFYYUYQBPMMAF-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2c([nH]1)cccc2.Cl
Isomeric Smiles
Cl.Cc1nc2c([nH]1)cccc2
Calculated Properties
JChem
Acid pKa
12.701291
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.5915109
LogD (pH = 7.4)
1.3486457
Log P
1.3825687
Molar Refractivity
39.4092
Polarizability
16.465805
Polar Surface Area
28.68
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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