Molecule

ID:68747

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₂
Molecular Mass
155.15456
Exact Mass
155.06947654
Charge
0
InChI
InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)
InChIKey
LVFRCHIUUKWBLR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)nc(n1)N
Isomeric Smiles
c1(nc(cc(n1)OC)OC)N
Calculated Properties
JChem
Acid pKa
15.727736
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.71102506
LogD (pH = 7.4)
0.7723264
Log P
0.773168
Molar Refractivity
40.9221
Polarizability
14.78986
Polar Surface Area
70.26
Rotatable Bonds
2
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
References
Bioactivity
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