Molecule

ID:117039

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO
Molecular Mass
169.60822
Exact Mass
169.02944156
Charge
0
InChI
InChI=1S/C8H8ClNO/c1-11-6-10-8-4-2-7(9)3-5-8/h2-6H,1H3/b10-6+
InChIKey
GEUDANRXSBCHEO-UXBLZVDNSA-N
Canonic Smiles
CO/C=N/c1ccc(cc1)Cl
Isomeric Smiles
N(=C\OC)/c1ccc(Cl)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6065674
LogD (pH = 7.4)
2.606586
Log P
2.6065862
Molar Refractivity
46.7416
Polarizability
17.277657
Polar Surface Area
21.59
Rotatable Bonds
2
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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