Molecule

ID:117998

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO₂
Molecular Mass
185.60762
Exact Mass
185.02435618
Charge
0
InChI
InChI=1S/C8H8ClNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
InChIKey
MGOUENCSVMAGSE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1cccc(c1)Cl)N
Isomeric Smiles
C(=O)(C(c1cc(Cl)ccc1)N)O
Calculated Properties
JChem
Acid pKa
1.5667948
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8693432
LogD (pH = 7.4)
-0.8875188
Log P
-0.8692715
Molar Refractivity
45.1661
Polarizability
17.949173
Polar Surface Area
63.32
Rotatable Bonds
2
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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