Molecule

ID:36075

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClNO
Molecular Mass
221.68278
Exact Mass
221.06074169
Charge
0
InChI
InChI=1S/C12H12ClNO/c1-7-3-4-9-10(5-7)14-8(2)12(9)11(15)6-13/h3-5,14H,6H2,1-2H3
InChIKey
RLLUIXUUHFNSSO-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1c(C)[nH]c2c1ccc(c2)C
Isomeric Smiles
c1(cc2c(cc1)c(c([nH]2)C)C(=O)CCl)C
Calculated Properties
JChem
Acid pKa
13.628425
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8799818
LogD (pH = 7.4)
2.8799815
Log P
2.8799818
Molar Refractivity
62.4914
Polarizability
24.615538
Polar Surface Area
32.86
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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