Molecule

ID:80908

General Information
Structure
Molecular Formula
C₁₀H₁₁ClO
Molecular Mass
182.64674
Exact Mass
182.04984265
Charge
0
InChI
InChI=1S/C10H11ClO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKey
QGXMHCMPIAYMGT-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccccc1)C(=O)Cl
Isomeric Smiles
O=C(C(c1ccccc1)CC)Cl
Calculated Properties
JChem
Acid pKa
16.447607
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1318786
LogD (pH = 7.4)
3.1318786
Log P
3.1318786
Molar Refractivity
50.3996
Polarizability
19.616407
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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