Molecule

ID:67650

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃
Molecular Mass
123.15576
Exact Mass
123.0796473
Charge
0
InChI
InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)
InChIKey
IDQNBVFPZMCDDN-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)nc(n1)N
Isomeric Smiles
c1(nc(cc(n1)C)C)N
Calculated Properties
JChem
Acid pKa
17.010822
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.08400092
LogD (pH = 7.4)
0.15814559
Log P
0.16233586
Molar Refractivity
36.5517
Polarizability
13.206214
Polar Surface Area
51.8
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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