Molecule

ID:50575

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO₂
Molecular Mass
185.60762
Exact Mass
185.02435618
Charge
0
InChI
InChI=1S/C8H8ClNO2/c1-5-3-6(8(11)12-2)7(9)10-4-5/h3-4H,1-2H3
InChIKey
FOKUGIKLNXFRTI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(C)cnc1Cl
Isomeric Smiles
c1(cnc(c(c1)C(=O)OC)Cl)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0966918
LogD (pH = 7.4)
2.0966935
Log P
2.0966935
Molar Refractivity
46.8337
Polarizability
17.623823
Polar Surface Area
39.19
Rotatable Bonds
2
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
References
Bioactivity
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