Molecule

ID:43317

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO₃
Molecular Mass
201.60702
Exact Mass
201.0192708
Charge
0
InChI
InChI=1S/C8H8ClNO3/c1-12-7-6(8(11)13-2)3-5(9)4-10-7/h3-4H,1-2H3
InChIKey
KHGQMIBDLPEOCL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Cl)cnc1OC
Isomeric Smiles
c1(c(ncc(c1)Cl)OC)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.799881
LogD (pH = 7.4)
1.7998813
Log P
1.7998813
Molar Refractivity
47.5079
Polarizability
18.37205
Polar Surface Area
48.42
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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