Molecule

ID:102221

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₃
Molecular Mass
195.17536
Exact Mass
195.06439116
Charge
0
InChI
InChI=1S/C8H7N3O2.H2O/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12;/h1-3H,9H2,(H,10,12)(H,11,13);1H2
InChIKey
WMWAPFQJPXBBEY-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)c(=O)[nH][nH]c2=O.O
Isomeric Smiles
O.Nc1ccc2c(=O)[nH][nH]c(=O)c2c1
Calculated Properties
JChem
Acid pKa
13.748107
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.7137546
LogD (pH = 7.4)
-0.7135632
Log P
-0.7135606
Molar Refractivity
47.3152
Polarizability
16.488806
Polar Surface Area
84.22
Rotatable Bonds
0
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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