Molecule

ID:70069

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO
Molecular Mass
169.60822
Exact Mass
169.02944156
Charge
0
InChI
InChI=1S/C8H8ClNO/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5,10H,3-4H2
InChIKey
AOVKRHZWXUMSLV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)OCCN2
Isomeric Smiles
O1c2c(NCC1)ccc(c2)Cl
Calculated Properties
JChem
Acid pKa
18.734554
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7007924
LogD (pH = 7.4)
1.7206137
Log P
1.7208724
Molar Refractivity
45.5508
Polarizability
16.971373
Polar Surface Area
21.26
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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