Molecule

ID:30178

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO₃
Molecular Mass
201.60702
Exact Mass
201.0192708
Charge
0
InChI
InChI=1S/C8H8ClNO3/c1-3-5(8(12)13)7(11)10-4(2)6(3)9/h1-2H3,(H,10,11)(H,12,13)
InChIKey
ILAMGKVVUJDDSF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(=O)[nH]c(c(c1C)Cl)C
Isomeric Smiles
c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7656367
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1772594
LogD (pH = 7.4)
-2.720064
Log P
0.5581354
Molar Refractivity
48.9369
Polarizability
17.958908
Polar Surface Area
66.4
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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