Molecule

ID:65537

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO₃
Molecular Mass
201.60702
Exact Mass
201.0192708
Charge
0
InChI
InChI=1S/C8H8ClNO3/c9-6-3-10-8-7(5(6)4-11)12-1-2-13-8/h3,11H,1-2,4H2
InChIKey
YKVVXYYYNBHYTE-UHFFFAOYSA-N
Canonic Smiles
OCc1c(Cl)cnc2c1OCCO2
Isomeric Smiles
c1(cnc2c(c1CO)OCCO2)Cl
Calculated Properties
JChem
Acid pKa
14.121221
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6998525
LogD (pH = 7.4)
0.6998582
Log P
0.69985837
Molar Refractivity
46.7927
Polarizability
18.214422
Polar Surface Area
51.58
Rotatable Bonds
1
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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