Molecule

ID:89187

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO₂
Molecular Mass
185.60762
Exact Mass
185.02435618
Charge
0
InChI
InChI=1S/C8H8ClNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3
InChIKey
WKVJBYKFGNVWLM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)Cl)N
Isomeric Smiles
O(C(=O)c1cc(c(cc1)N)Cl)C
Calculated Properties
JChem
Acid pKa
18.795336
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7518129
LogD (pH = 7.4)
1.7518412
Log P
1.7518415
Molar Refractivity
47.5885
Polarizability
17.807623
Polar Surface Area
52.32
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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