Molecule

ID:78067

General Information
Structure
Molecular Formula
C₇H₇N₃
Molecular Mass
133.15058
Exact Mass
133.06399724
Charge
0
InChI
InChI=1S/C7H7N3/c1-5-6-2-3-8-7(6)10-4-9-5/h2-4H,1H3,(H,8,9,10)
InChIKey
QWIAHMVNMONKCU-UHFFFAOYSA-N
Canonic Smiles
Cc1ncnc2c1cc[nH]2
Isomeric Smiles
n1cnc(c2c1[nH]cc2)C
Calculated Properties
JChem
Acid pKa
14.305805
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.44428217
LogD (pH = 7.4)
0.58136064
Log P
0.6473297
Molar Refractivity
38.3529
Polarizability
14.847731
Polar Surface Area
41.57
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
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Molecule Details
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References
Bioactivity
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