Molecule

ID:26918

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO
Molecular Mass
197.66138
Exact Mass
197.06074169
Charge
0
InChI
InChI=1S/C10H12ClNO/c1-2-8-3-5-9(6-4-8)12-10(13)7-11/h3-6H,2,7H2,1H3,(H,12,13)
InChIKey
MNODWERQWKSALS-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1)CC
Isomeric Smiles
C(=O)(Nc1ccc(cc1)CC)CCl
Calculated Properties
JChem
Acid pKa
13.758207
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.70629
LogD (pH = 7.4)
2.7062898
Log P
2.70629
Molar Refractivity
55.3164
Polarizability
20.636177
Polar Surface Area
29.1
Rotatable Bonds
3
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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