Molecule

ID:136831

General Information
Structure
MolImage
Molecular Formula
C₆H₉ClO₃
Molecular Mass
164.58686
Exact Mass
164.02402183
Charge
0
InChI
InChI=1S/C6H9ClO3/c1-9-5(4-7)3-6(8)10-2/h3H,4H2,1-2H3
InChIKey
JNYMRXDQVPIONI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)/C=C(/OC)\CCl
Isomeric Smiles
CO/C(=C/C(=O)OC)/CCl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.81461084
LogD (pH = 7.4)
0.81461084
Log P
0.81461084
Molar Refractivity
39.2032
Polarizability
14.935672
Polar Surface Area
35.53
Rotatable Bonds
4
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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