Molecule

ID:23828

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂
Molecular Mass
132.16252
Exact Mass
132.06874827
Charge
0
InChI
InChI=1S/C8H8N2/c1-6-4-7-2-3-9-8(7)10-5-6/h2-5H,1H3,(H,9,10)
InChIKey
DJCJHFFRHKGOCQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc2c(c1)cc[nH]2
Isomeric Smiles
c1nc2c(cc1C)cc[nH]2
Calculated Properties
JChem
Acid pKa
16.06553
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.6328784
LogD (pH = 7.4)
1.7337326
Log P
1.7352189
Molar Refractivity
39.9814
Polarizability
15.76172
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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