Molecule

ID:31798

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₅O
Molecular Mass
193.20584
Exact Mass
193.09636
Charge
0
InChI
InChI=1S/C8H11N5O/c1-2-3-5-6(9)7(14)13-8(12-5)10-4-11-13/h4,14H,2-3,9H2,1H3
InChIKey
UOEWDTZFHXWDAU-UHFFFAOYSA-N
Canonic Smiles
CCCc1nc2ncnn2c(c1N)O
Isomeric Smiles
n12c(c(c(nc1ncn2)CCC)N)O
Calculated Properties
JChem
Acid pKa
9.188758
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.44573176
LogD (pH = 7.4)
0.43892223
Log P
0.445827
Molar Refractivity
63.3589
Polarizability
18.77127
Polar Surface Area
89.33
Rotatable Bonds
2
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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