Molecule

ID:39696

General Information
Structure
Molecular Formula
C₂₂H₂₂O₄
Molecular Mass
350.40768
Exact Mass
350.15180918
Charge
0
InChI
InChI=1S/C22H22O4/c1-3-26-22(24)21-19(16-7-5-4-6-8-16)13-17(14-20(21)23)15-9-11-18(25-2)12-10-15/h4-12,14,19,21H,3,13H2,1-2H3
InChIKey
AEZUZXYVWGQRLK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1C(=O)C=C(CC1c1ccccc1)c1ccc(cc1)OC
Isomeric Smiles
C1(C(=O)C=C(CC1c1ccccc1)c1ccc(cc1)OC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
12.610179
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.735782
LogD (pH = 7.4)
4.73578
Log P
4.502449
Molar Refractivity
100.6339
Polarizability
38.95104
Polar Surface Area
52.6
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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