Molecule

ID:37692

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO₃
Molecular Mass
199.59114
Exact Mass
199.00362074
Charge
0
InChI
InChI=1S/C8H6ClNO3/c9-5-3-1-2-4-6(5)10-7(11)8(12)13/h1-4H,(H,10,11)(H,12,13)
InChIKey
DAGYXODVKQOVPJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)Nc1ccccc1Cl
Isomeric Smiles
C(=O)(Nc1c(Cl)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.2748494
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2810616
LogD (pH = 7.4)
-1.7441877
Log P
1.774595
Molar Refractivity
47.5207
Polarizability
17.734985
Polar Surface Area
66.4
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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