Molecule

ID:67339

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(9)3-6(7(4)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
InChIKey
KOPXCQUAFDWYOE-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(C)c(c(c1)C(=O)O)N
Isomeric Smiles
C(=O)(c1c(c(cc(c1)Cl)C)N)O
Calculated Properties
JChem
Acid pKa
4.565551
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5543772
LogD (pH = 7.4)
-0.21393664
Log P
2.5693688
Molar Refractivity
47.8606
Polarizability
17.482431
Polar Surface Area
63.32
Rotatable Bonds
1
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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