Molecule

ID:117855

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O
Molecular Mass
167.20832
Exact Mass
167.10586205
Charge
0
InChI
InChI=1S/C8H13N3O/c9-8-11-10-7(12-8)5-6-3-1-2-4-6/h6H,1-5H2,(H2,9,11)
InChIKey
SFCHBJCTQQMHET-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)CC1CCCC1
Isomeric Smiles
o1c(nnc1CC1CCCC1)N
Calculated Properties
JChem
Acid pKa
12.930381
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7906088
LogD (pH = 7.4)
0.79060817
Log P
0.79060936
Molar Refractivity
46.7743
Polarizability
16.855976
Polar Surface Area
64.94
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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