Molecule

ID:15530

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃
Molecular Mass
145.16128
Exact Mass
145.06399724
Charge
0
InChI
InChI=1S/C8H7N3/c1-2-4-9-8(3-1)7-5-10-11-6-7/h1-6H,(H,10,11)
InChIKey
ZXOXPYYAVFDCDK-UHFFFAOYSA-N
Canonic Smiles
c1ccc(nc1)c1c[nH]nc1
Isomeric Smiles
c1(ccccn1)c1cn[nH]c1
Calculated Properties
JChem
Acid pKa
13.54281
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.086628
LogD (pH = 7.4)
1.092754
Log P
1.092833
Molar Refractivity
42.3527
Polarizability
17.224548
Polar Surface Area
41.57
Rotatable Bonds
1
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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