Molecule

ID:115427

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c1-5-4-11-8-6(7(5)16-3)9(14)12-10(15)13(8)2/h4H,1-3H3,(H,12,14,15)
InChIKey
DHIYHHZHDYFZMI-UHFFFAOYSA-N
Canonic Smiles
COc1c(C)cnc2c1c(=O)[nH]c(=O)n2C
Isomeric Smiles
c12n(c(=O)[nH]c(=O)c1c(c(cn2)C)OC)C
Calculated Properties
JChem
Acid pKa
8.950859
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.3411653
LogD (pH = 7.4)
0.33160922
Log P
0.34354886
Molar Refractivity
56.553
Polarizability
20.80974
Polar Surface Area
71.53
Rotatable Bonds
1
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
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References
Bioactivity
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