Molecule

ID:63446

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)8-7-6(11-12-8)4-3-5-10-7/h3-5H,2H2,1H3,(H,11,12)
InChIKey
AVYQUJPXOZPFCU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1n[nH]c2c1nccc2
Isomeric Smiles
c1(C(=O)OCC)c2c(cccn2)[nH]n1
Calculated Properties
JChem
Acid pKa
7.981042
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0092217
LogD (pH = 7.4)
0.91220224
Log P
1.0106208
Molar Refractivity
49.9461
Polarizability
20.03999
Polar Surface Area
67.87
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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