Molecule

ID:52899

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂
Molecular Mass
144.17322
Exact Mass
144.06874827
Charge
0
InChI
InChI=1S/C9H8N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-6H,1H3
InChIKey
ALHUXMDEZNLFTA-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc2c(n1)cccc2
Isomeric Smiles
c1ccc2c(c1)ncc(n2)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.43
LogD (pH = 5.5)
1.43
Log P
1.43
Rotatable Bonds
0
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
2.32
Polar Surface Area
25.78
Polarizability
15.58
Molar Refractivity
42.04
LOG S
-0.87
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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