Molecule

ID:57709

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNO₄
Molecular Mass
227.60124
Exact Mass
226.99853536
Charge
0
InChI
InChI=1S/C9H6ClNO4/c10-5-1-2-6-7(3-5)15-9(14)11(6)4-8(12)13/h1-3H,4H2,(H,12,13)
InChIKey
GZVFFZYANBZGHW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(=O)oc2c1ccc(c2)Cl
Isomeric Smiles
n1(c(=O)oc2c1ccc(c2)Cl)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.018586
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.167888
LogD (pH = 7.4)
-2.1946232
Log P
1.2777207
Molar Refractivity
50.2695
Polarizability
19.581802
Polar Surface Area
66.84
Rotatable Bonds
2
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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