Molecule

ID:64106

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClNO₃
Molecular Mass
175.56974
Exact Mass
175.00362074
Charge
0
InChI
InChI=1S/C6H6ClNO3/c1-10-6(9)4-3-11-5(2-7)8-4/h3H,2H2,1H3
InChIKey
CMUKPCIZFMTLKD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1coc(n1)CCl
Isomeric Smiles
c1(nc(oc1)CCl)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.764873
LogD (pH = 7.4)
0.764873
Log P
0.764873
Molar Refractivity
37.6146
Polarizability
14.629134
Polar Surface Area
52.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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