Molecule

ID:38374

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClNO₄
Molecular Mass
201.56396
Exact Mass
200.98288529
Charge
0
InChI
InChI=1S/C7H4ClNO4/c8-5-1-3(6(10)11)4(2-9-5)7(12)13/h1-2H,(H,10,11)(H,12,13)
InChIKey
LVQPMCFUDXELIS-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(c(c1)C(=O)O)C(=O)O
Isomeric Smiles
c1c(ncc(c1C(=O)O)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.6826334
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.4227657
LogD (pH = 7.4)
-4.6509624
Log P
0.89496106
Molar Refractivity
44.2796
Polarizability
16.3212
Polar Surface Area
87.49
Rotatable Bonds
2
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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