Molecule

ID:70397

General Information
Structure
Molecular Formula
C₈H₆ClNO
Molecular Mass
167.59234
Exact Mass
167.0137915
Charge
0
InChI
InChI=1S/C8H6ClNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,1H3
InChIKey
LREABOKKLIVXNA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Cl)ccc1OC
Isomeric Smiles
C(#N)c1c(ccc(c1)Cl)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2757154
LogD (pH = 7.4)
2.2757154
Log P
2.2757154
Molar Refractivity
43.0476
Polarizability
16.555544
Polar Surface Area
33.02
Rotatable Bonds
1
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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