Molecule

ID:64409

General Information
Structure
Molecular Formula
C₇H₆N₂
Molecular Mass
118.13594
Exact Mass
118.0530982
Charge
0
InChI
InChI=1S/C7H6N2/c1-4-9-7-2-3-8-5-6(1)7/h1-5,9H
InChIKey
SRSKXJVMVSSSHB-UHFFFAOYSA-N
Canonic Smiles
c1ncc2c(c1)[nH]cc2
Isomeric Smiles
[nH]1ccc2c1ccnc2
Calculated Properties
JChem
Acid pKa
14.64754
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.12645334
LogD (pH = 7.4)
0.1141689
Log P
0.85433537
Molar Refractivity
34.9876
Polarizability
14.703899
Polar Surface Area
28.68
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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