Molecule

ID:36997

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClO
Molecular Mass
182.64674
Exact Mass
182.04984265
Charge
0
InChI
InChI=1S/C10H11ClO/c1-7-3-4-9(5-8(7)2)10(12)6-11/h3-5H,6H2,1-2H3
InChIKey
DFSBSZYRJJTTDU-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1ccc(c(c1)C)C
Isomeric Smiles
c1(c(ccc(c1)C(=O)CCl)C)C
Calculated Properties
JChem
Acid pKa
15.535391
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.09508
LogD (pH = 7.4)
3.09508
Log P
3.09508
Molar Refractivity
51.2964
Polarizability
19.407373
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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