Molecule

ID:50769

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO₄
Molecular Mass
229.61712
Exact Mass
229.01418542
Charge
0
InChI
InChI=1S/C9H8ClNO4/c1-2-15-9(14)7-6(10)3-5(4-11-7)8(12)13/h3-4H,2H2,1H3,(H,12,13)
InChIKey
UDGFFHKENYPIQD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ncc(cc1Cl)C(=O)O
Isomeric Smiles
c1(ncc(C(=O)O)cc1Cl)C(=O)OCC
Calculated Properties
JChem
Acid pKa
3.6577346
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.27633074
LogD (pH = 7.4)
-1.7586874
Log P
1.5633363
Molar Refractivity
52.364
Polarizability
20.129934
Polar Surface Area
76.49
Rotatable Bonds
4
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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