Molecule

ID:26899

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO
Molecular Mass
169.60822
Exact Mass
169.02944156
Charge
0
InChI
InChI=1S/C8H8ClNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKey
VONWPEXRCLHKRJ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccccc1
Isomeric Smiles
C(=O)(Nc1ccccc1)CCl
Calculated Properties
JChem
Acid pKa
13.482898
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7483
LogD (pH = 7.4)
1.7482996
Log P
1.7483
Molar Refractivity
45.6742
Polarizability
17.041256
Polar Surface Area
29.1
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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