Molecule

ID:44789

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂O₂
Molecular Mass
246.34468
Exact Mass
246.16197994
Charge
0
InChI
InChI=1S/C16H22O2/c1-2-15(16(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h8-12,15H,2-7H2,1H3,(H,17,18)
InChIKey
YNSJAZMOLOFJTL-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)C1CCCCC1)C(=O)O
Isomeric Smiles
C(=O)(C(c1ccc(cc1)C1CCCCC1)CC)O
Calculated Properties
JChem
Acid pKa
4.6770496
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.830618
LogD (pH = 7.4)
2.0527732
Log P
4.713538
Molar Refractivity
72.7327
Polarizability
28.445986
Polar Surface Area
37.3
Rotatable Bonds
4
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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