Molecule

ID:31075

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₄O₃
Molecular Mass
228.5926
Exact Mass
228.00501772
Charge
0
InChI
InChI=1S/C7H5ClN4O3/c1-2-3(8)5(13)12-7(9-2)10-4(11-12)6(14)15/h1H3,(H,14,15)(H,9,10,11)
InChIKey
XQJZOLVGFBQNHS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(n1)[nH]c(c(c2=O)Cl)C
Isomeric Smiles
n12c(nc(n1)C(=O)O)[nH]c(c(c2=O)Cl)C
Calculated Properties
JChem
Acid pKa
3.7888956
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.16096145
LogD (pH = 7.4)
-1.7480706
Log P
1.55283
Molar Refractivity
53.7485
Polarizability
18.391144
Polar Surface Area
97.11
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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