Molecule

ID:13045

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClNO₃
Molecular Mass
223.61254
Exact Mass
223.00362074
Charge
0
InChI
InChI=1S/C10H6ClNO3/c11-7-3-1-2-5-6(10(14)15)4-8(13)12-9(5)7/h1-4H,(H,12,13)(H,14,15)
InChIKey
UFSAYZLIVFQSAD-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(C(=O)O)c2c(n1)c(Cl)ccc2
Isomeric Smiles
c1c(c2c(cc1)c(cc(n2)O)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.538845
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7291167
LogD (pH = 7.4)
-0.68004894
Log P
2.6834202
Molar Refractivity
54.3347
Polarizability
21.799116
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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