Molecule

ID:30102

General Information
Structure
Molecular Formula
C₁₆H₂₂O₃
Molecular Mass
262.34408
Exact Mass
262.15689456
Charge
0
InChI
InChI=1S/C16H22O3/c1-15(2)12-16(8-9-19-15,11-14(17)18)10-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,17,18)
InChIKey
ZBRNTPQVFDZHCI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1(CCOC(C1)(C)C)Cc1ccccc1
Isomeric Smiles
C1(CC(=O)O)(CC(OCC1)(C)C)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
4.765685
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1547272
LogD (pH = 7.4)
0.37855303
Log P
2.961833
Molar Refractivity
74.1976
Polarizability
29.21482
Polar Surface Area
46.53
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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