Molecule

ID:31093

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂O₃
Molecular Mass
250.33338
Exact Mass
250.15689456
Charge
0
InChI
InChI=1S/C15H22O3/c1-10(2)14(9-15(16)17)12-5-7-13(8-6-12)18-11(3)4/h5-8,10-11,14H,9H2,1-4H3,(H,16,17)
InChIKey
OWEMFIYUYVNSFA-UHFFFAOYSA-N
Canonic Smiles
CC(C(c1ccc(cc1)OC(C)C)CC(=O)O)C
Isomeric Smiles
C(CC(=O)O)(c1ccc(OC(C)C)cc1)C(C)C
Calculated Properties
JChem
Acid pKa
4.264707
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.432233
LogD (pH = 7.4)
0.70147777
Log P
3.6898813
Molar Refractivity
71.2954
Polarizability
28.083767
Polar Surface Area
46.53
Rotatable Bonds
6
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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