Molecule

ID:16401

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c1-2-9-11-7-4-3-6(10)5-8(7)12-9/h3-5H,2,10H2,1H3,(H,11,12)
InChIKey
RJAJOQCGFBMAKT-UHFFFAOYSA-N
Canonic Smiles
CCc1nc2c([nH]1)cc(cc2)N
Isomeric Smiles
c12c([nH]c(n1)CC)cc(cc2)N
Calculated Properties
JChem
Acid pKa
13.242646
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.09287813
LogD (pH = 7.4)
1.1243125
Log P
1.2541786
Molar Refractivity
48.7365
Polarizability
19.413025
Polar Surface Area
54.7
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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