Molecule

ID:52865

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₂
Molecular Mass
191.18666
Exact Mass
191.06947654
Charge
0
InChI
InChI=1S/C9H9N3O2/c1-2-14-9(13)7-6-12-4-3-10-5-8(12)11-7/h3-6H,2H2,1H3
InChIKey
SWABYVXORFBBAT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cn2c(n1)cncc2
Isomeric Smiles
c1cn2c(cn1)nc(c2)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.08800065
LogD (pH = 7.4)
0.0880121
Log P
0.08801224
Molar Refractivity
50.1814
Polarizability
18.718285
Polar Surface Area
56.49
Rotatable Bonds
3
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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