Molecule

ID:57626

General Information
Structure
MolImage
Molecular Formula
C₆H₇ClN₂O₂
Molecular Mass
174.58498
Exact Mass
174.01960515
Charge
0
InChI
InChI=1S/C6H7ClN2O2/c1-4-5(7)2-9(8-4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
InChIKey
GKOXLQBPFJJJGU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cc(c(n1)C)Cl
Isomeric Smiles
n1(cc(c(n1)C)Cl)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.1140835
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7850657
LogD (pH = 7.4)
-2.8513174
Log P
0.30030242
Molar Refractivity
50.4423
Polarizability
15.15978
Polar Surface Area
55.12
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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