Molecule

ID:89162

General Information
Structure
Molecular Formula
C₈H₈ClNO₃
Molecular Mass
201.60702
Exact Mass
201.0192708
Charge
0
InChI
InChI=1S/C8H8ClNO3/c1-12-6-3-5(8(11)13-2)4-10-7(6)9/h3-4H,1-2H3
InChIKey
XPHMEWSKODAWPT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc(c(c1)OC)Cl
Isomeric Smiles
O(c1c(ncc(c1)C(=O)OC)Cl)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4256006
LogD (pH = 7.4)
1.4256009
Log P
1.4256009
Molar Refractivity
48.2557
Polarizability
18.43819
Polar Surface Area
48.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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