Molecule

ID:17866

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClO
Molecular Mass
208.68402
Exact Mass
208.06549272
Charge
0
InChI
InChI=1S/C12H13ClO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h5-7H,1-4,8H2
InChIKey
YPJVCMUNCFFQKH-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1ccc2c(c1)CCCC2
Isomeric Smiles
c12c(ccc(c1)C(=O)CCl)CCCC2
Calculated Properties
JChem
Acid pKa
15.511865
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5204914
LogD (pH = 7.4)
3.5204914
Log P
3.5204914
Molar Refractivity
58.6962
Polarizability
22.35933
Polar Surface Area
17.07
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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