Molecule

ID:53014

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO
Molecular Mass
181.61892
Exact Mass
181.02944156
Charge
0
InChI
InChI=1S/C9H8ClNO/c1-6-3-7(5-11)9(12-2)4-8(6)10/h3-4H,1-2H3
InChIKey
HDIVCVJDAHCNJA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)c(cc1C#N)C
Isomeric Smiles
C(#N)c1c(cc(c(c1)C)Cl)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.789137
LogD (pH = 7.4)
2.789137
Log P
2.789137
Molar Refractivity
48.0888
Polarizability
18.3217
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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