Molecule

ID:30277

General Information
Structure
MolImage
Molecular Formula
C₆H₇ClN₂O₃
Molecular Mass
190.58438
Exact Mass
190.01451977
Charge
0
InChI
InChI=1S/C6H6N2O3.ClH/c1-3-2-4(5(9)10)8-6(11)7-3;/h2H,1H3,(H,9,10)(H,7,8,11);1H
InChIKey
XBMSHMZYBWFYOA-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(O)nc(c1)C(=O)O.Cl
Isomeric Smiles
n1c(nc(cc1C(=O)O)C)O.Cl
Calculated Properties
JChem
Acid pKa
3.442914
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.44701
LogD (pH = 7.4)
-2.7919836
Log P
0.5997596
Molar Refractivity
36.1249
Polarizability
13.409982
Polar Surface Area
83.31
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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