Molecule

ID:33584

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇ClN₂O₃
Molecular Mass
238.62718
Exact Mass
238.01451977
Charge
0
InChI
InChI=1S/C10H7ClN2O3/c11-5-8-12-9(13-16-8)6-1-3-7(4-2-6)10(14)15/h1-4H,5H2,(H,14,15)
InChIKey
PXANEHZMXYKAPE-UHFFFAOYSA-N
Canonic Smiles
ClCc1onc(n1)c1ccc(cc1)C(=O)O
Isomeric Smiles
n1c(noc1CCl)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.7227721
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7284591
LogD (pH = 7.4)
-0.8247527
Log P
2.5062628
Molar Refractivity
68.5353
Polarizability
21.81748
Polar Surface Area
76.22
Rotatable Bonds
3
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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