Molecule

ID:109524

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H3,10,11,12)
InChIKey
YPFQISHSXCFZMU-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]c2c(n1)cc(c(c2)C)C
Isomeric Smiles
Cc1cc2c(cc1C)nc(N)[nH]2
Calculated Properties
JChem
Acid pKa
13.040462
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.7174417
LogD (pH = 7.4)
1.0387281
Log P
2.141671
Molar Refractivity
49.2246
Polarizability
19.330135
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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