Molecule

ID:43236

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClNO₂
Molecular Mass
157.55446
Exact Mass
156.99305605
Charge
0
InChI
InChI=1S/C6H4ClNO2/c7-5-1-4(3-9)6(10)8-2-5/h1-3H,(H,8,10)
InChIKey
CTQHRVWXTUEGTC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Cl)c[nH]c1=O
Isomeric Smiles
c1(c(=O)[nH]cc(c1)Cl)C=O
Calculated Properties
JChem
Acid pKa
9.495651
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.04595369
LogD (pH = 7.4)
-0.048988182
Log P
-0.04591483
Molar Refractivity
37.9104
Polarizability
13.801377
Polar Surface Area
46.17
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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