Molecule

ID:63071

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO
Molecular Mass
167.59234
Exact Mass
167.0137915
Charge
0
InChI
InChI=1S/C8H6ClNO/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3,11H,1H3
InChIKey
LCZDCHYPSLUZID-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(C)c(c(c1)Cl)O
Isomeric Smiles
c1(Cl)cc(C#N)cc(C)c1O
Calculated Properties
JChem
Acid pKa
6.685681
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6160054
LogD (pH = 7.4)
1.8677275
Log P
2.6432428
Molar Refractivity
43.6065
Polarizability
16.43578
Polar Surface Area
44.02
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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