Molecule

ID:50537

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO
Molecular Mass
167.59234
Exact Mass
167.0137915
Charge
0
InChI
InChI=1S/C8H6ClNO/c9-8-3-4-10-6-7(8)2-1-5-11/h3-4,6,11H,5H2
InChIKey
MBJUURQWRLDNBQ-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cnccc1Cl
Isomeric Smiles
c1cncc(c1Cl)C#CCO
Calculated Properties
JChem
Acid pKa
14.044888
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0637311
LogD (pH = 7.4)
1.0660821
Log P
1.0661123
Molar Refractivity
41.1537
Polarizability
16.372282
Polar Surface Area
33.12
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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