Molecule

ID:34382

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃
Molecular Mass
133.15058
Exact Mass
133.06399724
Charge
0
InChI
InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
InChIKey
CMGDVUCDZOBDNL-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc2c1nn[nH]2
Isomeric Smiles
c1ccc2[nH]nnc2c1C
Calculated Properties
JChem
Acid pKa
8.934197
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.81454
LogD (pH = 7.4)
1.802502
Log P
1.8147036
Molar Refractivity
39.0993
Polarizability
15.547106
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
No Data Available
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Molecule Details
References
Bioactivity
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