Molecule

ID:43475

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO
Molecular Mass
169.60822
Exact Mass
169.02944156
Charge
0
InChI
InChI=1S/C8H8ClNO/c9-6-1-2-8-7(5-6)10-3-4-11-8/h1-2,5,10H,3-4H2
InChIKey
WMVHXRNLZBQWFK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)NCCO2
Isomeric Smiles
c12cc(ccc2OCCN1)Cl
Calculated Properties
JChem
Acid pKa
18.260395
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7095095
LogD (pH = 7.4)
1.7207274
Log P
1.7208724
Molar Refractivity
45.5508
Polarizability
16.974646
Polar Surface Area
21.26
Rotatable Bonds
0
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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