Molecule

ID:26666

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₂
Molecular Mass
191.18666
Exact Mass
191.06947654
Charge
0
InChI
InChI=1S/C9H9N3O2/c1-13-7-4-2-6(3-5-7)8-11-12-9(10)14-8/h2-5H,1H3,(H2,10,12)
InChIKey
IEJVXWOVBNWQCY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nnc(o1)N
Isomeric Smiles
o1c(nnc1N)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
12.986906
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6771065
LogD (pH = 7.4)
0.6771075
Log P
0.6771086
Molar Refractivity
62.7221
Polarizability
19.382656
Polar Surface Area
74.17
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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