Molecule

ID:121495

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O
Molecular Mass
151.16586
Exact Mass
151.07456192
Charge
0
InChI
InChI=1S/C7H9N3O/c8-7-9-5-3-1-2-4(5)6(11)10-7/h1-3H2,(H3,8,9,10,11)
InChIKey
WJXRMEZIFWONFJ-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(O)c2c(n1)CCC2
Isomeric Smiles
n1c(c2c(nc1N)CCC2)O
Calculated Properties
JChem
Acid pKa
12.769774
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0718788
LogD (pH = 7.4)
1.0720848
Log P
1.0720892
Molar Refractivity
42.1205
Polarizability
14.961859
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
No Data Available
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Molecule Details
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References
Bioactivity
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