Molecule

ID:50367

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₂
Molecular Mass
167.16526
Exact Mass
167.06947654
Charge
0
InChI
InChI=1S/C7H9N3O2/c1-12-7-9-5-3-8-2-4(5)6(11)10-7/h8H,2-3H2,1H3,(H,9,10,11)
InChIKey
HGEFMHBEAUVEAQ-UHFFFAOYSA-N
Canonic Smiles
COc1nc(O)c2c(n1)CNC2
Isomeric Smiles
n1c(c2c(nc1OC)CNC2)O
Calculated Properties
JChem
Acid pKa
11.769654
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.2200253
LogD (pH = 7.4)
-0.4867561
Log P
0.25279045
Molar Refractivity
42.7063
Polarizability
16.200363
Polar Surface Area
67.27
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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