Molecule

ID:115400

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₃
Molecular Mass
207.18606
Exact Mass
207.06439116
Charge
0
InChI
InChI=1S/C9H9N3O3/c1-12-7-6(8(13)11-9(12)14)5(15-2)3-4-10-7/h3-4H,1-2H3,(H,11,13,14)
InChIKey
FVNGDJPRJJPTSX-UHFFFAOYSA-N
Canonic Smiles
COc1ccnc2c1c(=O)[nH]c(=O)n2C
Isomeric Smiles
n1(c2c(c(=O)[nH]c1=O)c(ccn2)OC)C
Calculated Properties
JChem
Acid pKa
8.886353
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.1708262
LogD (pH = 7.4)
-0.18366791
Log P
-0.16987252
Molar Refractivity
51.5118
Polarizability
19.060593
Polar Surface Area
71.53
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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