Molecule

ID:92057

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O
Molecular Mass
167.20832
Exact Mass
167.10586205
Charge
0
InChI
InChI=1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)
InChIKey
MUEHLDAHWSCFAG-UHFFFAOYSA-N
Canonic Smiles
CN(c1nc(C)c(c(n1)O)C)C
Isomeric Smiles
n1c(nc(c(c1O)C)C)N(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.77
LogD (pH = 5.5)
1.77
Log P
1.77
Rotatable Bonds
1
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
10.94
Polar Surface Area
49.25
Polarizability
18.28
Molar Refractivity
49.02
LOG S
-1.28
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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