Molecule

ID:65765

General Information
Structure
Molecular Formula
C₈H₁₃N₃O
Molecular Mass
167.20832
Exact Mass
167.10586205
Charge
0
InChI
InChI=1S/C8H13N3O/c9-8-5-7(10-11-8)6-1-3-12-4-2-6/h5-6H,1-4H2,(H3,9,10,11)
InChIKey
AQPGNHFZFXIMJB-UHFFFAOYSA-N
Canonic Smiles
Nc1cc([nH]n1)C1CCOCC1
Isomeric Smiles
[nH]1nc(cc1C1CCOCC1)N
Calculated Properties
JChem
Acid pKa
16.063889
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.28764346
LogD (pH = 7.4)
0.30724585
Log P
0.30750158
Molar Refractivity
48.4539
Polarizability
17.374657
Polar Surface Area
63.93
Rotatable Bonds
1
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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