Molecule

ID:42719

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O
Molecular Mass
163.17656
Exact Mass
163.07456192
Charge
0
InChI
InChI=1S/C8H9N3O/c1-12-6-4-2-3-5-7(6)8(9)11-10-5/h2-4H,1H3,(H3,9,10,11)
InChIKey
JZAMRGWQDJMEJD-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1c(N)n[nH]2
Isomeric Smiles
n1c(c2c([nH]1)cccc2OC)N
Calculated Properties
JChem
Acid pKa
15.354238
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.90207
LogD (pH = 7.4)
0.90414155
Log P
0.904168
Molar Refractivity
47.5502
Polarizability
18.288548
Polar Surface Area
63.93
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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