Molecule

ID:44128

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO₃
Molecular Mass
201.60702
Exact Mass
201.0192708
Charge
0
InChI
InChI=1S/C8H8ClNO3/c1-12-7-4-5(8(11)13-2)3-6(9)10-7/h3-4H,1-2H3
InChIKey
DAPAXVAUEVRBGS-UHFFFAOYSA-N
Canonic Smiles
COc1nc(Cl)cc(c1)C(=O)OC
Isomeric Smiles
n1c(cc(C(=O)OC)cc1OC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0200584
LogD (pH = 7.4)
2.0200584
Log P
2.0200584
Molar Refractivity
48.5692
Polarizability
18.422688
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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