Molecule

ID:79580

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClNO₂
Molecular Mass
161.58622
Exact Mass
161.02435618
Charge
0
InChI
InChI=1S/C6H7NO2.ClH/c7-4-1-5(8)3-6(9)2-4;/h1-3,8-9H,7H2;1H
InChIKey
VNZZCDQPCQIUGG-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(O)cc(c1)O.Cl
Isomeric Smiles
Nc1cc(cc(c1)O)O.Cl
Calculated Properties
JChem
Acid pKa
9.554758
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.5328259
LogD (pH = 7.4)
0.5341191
Log P
0.53718925
Molar Refractivity
34.7202
Polarizability
12.691849
Polar Surface Area
66.48
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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