Molecule

ID:68094

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClNO₃
Molecular Mass
189.59632
Exact Mass
189.0192708
Charge
0
InChI
InChI=1S/C7H8ClNO3/c1-3-11-7(10)5-4(2)6(8)12-9-5/h3H2,1-2H3
InChIKey
JJDXFKFEDCSVIB-UHFFFAOYSA-N
Canonic Smiles
Cc1c(noc1Cl)C(=O)OCC
Isomeric Smiles
o1nc(c(c1Cl)C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7164031
LogD (pH = 7.4)
1.7164031
Log P
1.7164031
Molar Refractivity
43.749
Polarizability
16.510769
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
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Molecule Details
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References
Bioactivity
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