Molecule

ID:22300

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃
Molecular Mass
145.16128
Exact Mass
145.06399724
Charge
0
InChI
InChI=1S/C8H7N3/c1-2-5-9-7(3-1)8-4-6-10-11-8/h1-6H,(H,10,11)
InChIKey
HKEWOTUTAYJWQJ-UHFFFAOYSA-N
Canonic Smiles
c1ccc(nc1)c1n[nH]cc1
Isomeric Smiles
c1c(n[nH]c1)c1ncccc1
Calculated Properties
JChem
Acid pKa
14.173689
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4786423
LogD (pH = 7.4)
1.4786828
Log P
1.4786834
Molar Refractivity
41.9807
Polarizability
17.227013
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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