Molecule

ID:60171

General Information
Structure
Molecular Formula
C₁₀H₁₂N₂
Molecular Mass
160.21568
Exact Mass
160.10004839
Charge
0
InChI
InChI=1S/C10H12N2/c1-2-5-10-11-8-6-3-4-7-9(8)12-10/h3-4,6-7H,2,5H2,1H3,(H,11,12)
InChIKey
FBLJZPQLNMVEMR-UHFFFAOYSA-N
Canonic Smiles
CCCc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)CCC
Calculated Properties
JChem
Acid pKa
12.554484
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8361511
LogD (pH = 7.4)
2.5032208
Log P
2.5276732
Molar Refractivity
48.6371
Polarizability
20.159327
Polar Surface Area
28.68
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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