Molecule

ID:92104

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O
Molecular Mass
165.19244
Exact Mass
165.09021199
Charge
0
InChI
InChI=1S/C8H11N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H2,(H3,9,10,11,12)
InChIKey
MUGVXCHGASIZAN-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2CCCCc2c(n1)O
Isomeric Smiles
n1c(c2c(nc1N)CCCC2)O
Calculated Properties
JChem
Acid pKa
13.471765
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5164458
LogD (pH = 7.4)
1.5166534
Log P
1.516658
Molar Refractivity
46.7215
Polarizability
16.792141
Polar Surface Area
72.03
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
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Molecule Details
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References
Bioactivity
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