Molecule

ID:75198

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO₂
Molecular Mass
185.60762
Exact Mass
185.02435618
Charge
0
InChI
InChI=1S/C8H8ClNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
InChIKey
LMIZLNPFTRQPSF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccc1Cl)N
Isomeric Smiles
Clc1c(cccc1)C(C(=O)O)N
Calculated Properties
JChem
Acid pKa
1.5715727
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8692282
LogD (pH = 7.4)
-0.89468056
Log P
-0.8690904
Molar Refractivity
45.1661
Polarizability
17.954245
Polar Surface Area
63.32
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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