Molecule

ID:70880

General Information
Structure
Molecular Formula
C₇H₇N₃
Molecular Mass
133.15058
Exact Mass
133.06399724
Charge
0
InChI
InChI=1S/C7H7N3/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,8H2,(H,9,10)
InChIKey
NZJKEQFPRPAEPO-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc2c1[nH]cn2
Isomeric Smiles
c1nc2c([nH]1)c(ccc2)N
Calculated Properties
JChem
Acid pKa
13.704179
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.26694486
LogD (pH = 7.4)
0.38896525
Log P
0.43057805
Molar Refractivity
39.6689
Polarizability
15.807524
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
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Molecule Details
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References
Bioactivity
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