Molecule

ID:60828

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄
Molecular Mass
174.2025
Exact Mass
174.09054634
Charge
0
InChI
InChI=1S/C9H10N4/c1-6-2-4-7(5-3-6)8-11-9(10)13-12-8/h2-5H,1H3,(H3,10,11,12,13)
InChIKey
OFNBXLBLUCECGY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1n[nH]c(n1)N
Isomeric Smiles
n1c(n[nH]c1N)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
10.524438
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2856791
LogD (pH = 7.4)
1.2875246
Log P
1.2878398
Molar Refractivity
63.5455
Polarizability
19.427118
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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