Molecule

ID:70879

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃
Molecular Mass
133.15058
Exact Mass
133.06399724
Charge
0
InChI
InChI=1S/C7H7N3/c8-6-2-1-5-3-4-9-7(5)10-6/h1-4H,(H3,8,9,10)
InChIKey
OHPOAAFCWFZVPF-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(n1)[nH]cc2
Isomeric Smiles
c12c(ccc(n1)N)cc[nH]2
Calculated Properties
JChem
Acid pKa
15.513717
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.17034584
LogD (pH = 7.4)
0.95301026
Log P
0.987329
Molar Refractivity
39.9541
Polarizability
15.113987
Polar Surface Area
54.7
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
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References
Bioactivity
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