Molecule

ID:43485

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(9)3-5(4-10-7)8(11)13-2/h3-4H,1-2H3
InChIKey
JSHFMDFMGKDEDW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc(c(c1)Cl)OC
Isomeric Smiles
c1(C(=O)OC)cc(c(nc1)OC)Cl
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
18.394234
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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