Molecule

ID:136271

General Information
Structure
Molecular Formula
C₆H₉N₃O₂
Molecular Mass
158.13478669
Exact Mass
158.06058122
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)/i7+1,8+1,9+1
InChIKey
LVFRCHIUUKWBLR-ULEDQSHZSA-N
Canonic Smiles
COc1cc(OC)[15n]c([15n]1)[15NH2]
Isomeric Smiles
COc1cc([15n]c([15n]1)[15NH2])OC
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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