Molecule

ID:25029

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClNO₂
Molecular Mass
207.61314
Exact Mass
207.00870612
Charge
0
InChI
InChI=1S/C10H6ClNO2/c11-9-5-7(10(13)14)6-3-1-2-4-8(6)12-9/h1-5H,(H,13,14)
InChIKey
ICNCOMYUODLTAI-UHFFFAOYSA-N
Canonic Smiles
Clc1nc2ccccc2c(c1)C(=O)O
Isomeric Smiles
c1(C(=O)O)c2c(nc(c1)Cl)cccc2
Calculated Properties
JChem
Acid pKa
3.5468886
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.66614527
LogD (pH = 7.4)
-0.748142
Log P
2.6127052
Molar Refractivity
53.1016
Polarizability
21.2044
Polar Surface Area
50.19
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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