Molecule

ID:123026

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClNO₃
Molecular Mass
223.61254
Exact Mass
223.00362074
Charge
0
InChI
InChI=1S/C10H6ClNO3/c11-5-1-2-8-6(3-5)9(13)7(4-12-8)10(14)15/h1-4H,(H,12,13)(H,14,15)
InChIKey
CDPXSMNKRFLXHU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(O)c(cn2)C(=O)O
Isomeric Smiles
c1(c(c2c(nc1)ccc(c2)Cl)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5159013
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7328414
LogD (pH = 7.4)
-0.64075744
Log P
2.7389627
Molar Refractivity
54.0212
Polarizability
21.769659
Polar Surface Area
70.42
Rotatable Bonds
1
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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