Molecule
ID:121529
General Information
Molecular Formula
C₁₆H₁₆O₄
Molecular Mass
272.29584
Exact Mass
272.10485899
Charge
0
InChI
InChI=1S/C16H16O4/c17-11-12-20-15(18)16(19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17,19H,11-12H2
InChIKey
CLHOVMVZRDSMKN-UHFFFAOYSA-N
Canonic Smiles
OCCOC(=O)C(c1ccccc1)(c1ccccc1)O
Isomeric Smiles
C(C(=O)OCCO)(c1ccccc1)(c1ccccc1)O
Calculated Properties
JChem
Acid pKa
11.0500145
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0133379
LogD (pH = 7.4)
2.013242
Log P
2.013339
Molar Refractivity
74.5435
Polarizability
29.277596
Polar Surface Area
66.76
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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