Molecule

ID:58557

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄
Molecular Mass
174.2025
Exact Mass
174.09054634
Charge
0
InChI
InChI=1S/C9H10N4/c1-6-11-9(13-12-6)7-3-2-4-8(10)5-7/h2-5H,10H2,1H3,(H,11,12,13)
InChIKey
ZULNBCXKBBLYRY-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1nnc([nH]1)C
Isomeric Smiles
c1([nH]c(nn1)C)c1cc(ccc1)N
Calculated Properties
JChem
Acid pKa
12.141608
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.20673288
LogD (pH = 7.4)
0.21287102
Log P
0.21323316
Molar Refractivity
63.4717
Polarizability
19.43287
Polar Surface Area
67.59
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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