Molecule

ID:43302

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₂O₄
Molecular Mass
204.5679
Exact Mass
203.99378433
Charge
0
InChI
InChI=1S/C6H5ClN2O4/c1-13-5(11)3-2(7)4(10)9-6(12)8-3/h1H3,(H2,8,9,10,12)
InChIKey
XDXHOMYOYYIQHJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(O)nc(c1Cl)O
Isomeric Smiles
c1(c(c(nc(n1)O)O)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.579363
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.5092168
LogD (pH = 7.4)
1.508938
Log P
1.5092204
Molar Refractivity
43.4017
Polarizability
16.452631
Polar Surface Area
92.54
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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