Molecule

ID:31074

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₄O₃
Molecular Mass
242.61918
Exact Mass
242.02066778
Charge
0
InChI
InChI=1S/C8H7ClN4O3/c1-3-6(9)7(16)13-8(10-3)11-4(12-13)2-5(14)15/h2H2,1H3,(H,14,15)(H,10,11,12)
InChIKey
QMZGDRDIXJTJCK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1nn2c(n1)[nH]c(c(c2=O)Cl)C
Isomeric Smiles
n12c(nc(n2)CC(=O)O)[nH]c(c(c1=O)Cl)C
Calculated Properties
JChem
Acid pKa
3.175287
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.6745488
LogD (pH = 7.4)
-1.8719221
Log P
1.6293179
Molar Refractivity
57.7999
Polarizability
20.193233
Polar Surface Area
97.11
Rotatable Bonds
2
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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