Molecule

ID:73662

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO₂
Molecular Mass
185.60762
Exact Mass
185.02435618
Charge
0
InChI
InChI=1S/C8H8ClNO2/c1-4-2-5(8(11)12)3-6(9)7(4)10/h2-3H,10H2,1H3,(H,11,12)
InChIKey
QDVXQZIEVDLRRT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(C)c(c(c1)Cl)N
Isomeric Smiles
OC(=O)c1cc(c(c(c1)C)N)Cl
Calculated Properties
JChem
Acid pKa
4.5722623
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.943066
LogD (pH = 7.4)
-0.83126664
Log P
1.9193689
Molar Refractivity
47.8606
Polarizability
17.495098
Polar Surface Area
63.32
Rotatable Bonds
1
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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