Molecule

ID:17204

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄O₃
Molecular Mass
194.14754
Exact Mass
194.04399007
Charge
0
InChI
InChI=1S/C7H6N4O3/c12-7(13)3-14-6-2-1-5-9-8-4-11(5)10-6/h1-2,4H,3H2,(H,12,13)
InChIKey
KCCUGNPBQXGXGB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc2n(n1)cnn2
Isomeric Smiles
n12c(ccc(n1)OCC(=O)O)nnc2
Calculated Properties
JChem
Acid pKa
2.7394538
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-3.1285255
LogD (pH = 7.4)
-3.8945
Log P
-0.6176182
Molar Refractivity
56.8511
Polarizability
16.606035
Polar Surface Area
89.61
Rotatable Bonds
3
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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