Molecule
ID:122721
General Information
Molecular Formula
C₉H₇N₅
Molecular Mass
185.18538
Exact Mass
185.07014525
Charge
0
InChI
InChI=1S/C9H7N5/c10-8-11-5-14-7-4-2-1-3-6(7)12-9(14)13-8/h1-5H,(H2,10,12,13)
InChIKey
REQUSPHPOKKVPV-UHFFFAOYSA-N
Canonic Smiles
Nc1ncn2c(n1)nc1c2cccc1
Isomeric Smiles
c12n(cnc(n1)N)c1c(n2)cccc1
Calculated Properties
JChem
Acid pKa
15.650636
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.36716273
LogD (pH = 7.4)
0.37525916
Log P
0.37536353
Molar Refractivity
54.5658
Polarizability
20.161758
Polar Surface Area
69.1
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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