Molecule

ID:68075

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c1-4-3-5(10-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)
InChIKey
SNWZXTZIZWBIDQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)nc(n1)N
Isomeric Smiles
c1(nc(cc(n1)OC)C)N
Calculated Properties
JChem
Acid pKa
16.345518
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.0447018
LogD (pH = 7.4)
0.45865875
Log P
0.46775195
Molar Refractivity
38.7369
Polarizability
13.988652
Polar Surface Area
61.03
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
No Data Available
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Molecule Details
References
Bioactivity
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