Molecule

ID:59817

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂O₃
Molecular Mass
274.35478
Exact Mass
274.15689456
Charge
0
InChI
InChI=1S/C17H22O3/c1-4-5-6-7-8-14-11(2)13-9-10-15(18)12(3)16(13)20-17(14)19/h9-10,18H,4-8H2,1-3H3
InChIKey
VAJZFNWVKFYNAI-UHFFFAOYSA-N
Canonic Smiles
Cc1c(CCCCCC)c(=O)oc2c1ccc(c2C)O
Isomeric Smiles
c12oc(=O)c(c(c1ccc(c2C)O)C)CCCCCC
Calculated Properties
JChem
Acid pKa
8.22241
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.910187
LogD (pH = 7.4)
4.8504944
Log P
4.911004
Molar Refractivity
80.2148
Polarizability
30.956839
Polar Surface Area
46.53
Rotatable Bonds
5
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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