Molecule

ID:18916

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃
Molecular Mass
133.15058
Exact Mass
133.06399724
Charge
0
InChI
InChI=1S/C7H7N3/c8-6-3-5-1-2-9-7(5)10-4-6/h1-4H,8H2,(H,9,10)
InChIKey
PLWBENCHEUFMTN-UHFFFAOYSA-N
Canonic Smiles
Nc1cnc2c(c1)cc[nH]2
Isomeric Smiles
c1(cnc2c(c1)cc[nH]2)N
Calculated Properties
JChem
Acid pKa
17.009144
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.2841575
LogD (pH = 7.4)
0.39127797
Log P
0.39287147
Molar Refractivity
39.6406
Polarizability
15.113146
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
References
Bioactivity
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