Molecule

ID:105695

General Information
Structure
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Molecular Formula
C₁₇H₁₆O₄
Molecular Mass
284.30654
Exact Mass
284.10485899
Charge
0
InChI
InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2
InChIKey
SWUARLUWKZWEBQ-UHFFFAOYSA-N
Canonic Smiles
O=C(/C=C/c1ccc(c(c1)O)O)OCCc1ccccc1
Isomeric Smiles
Oc1c(O)cc(/C=C/C(=O)OCCc2ccccc2)cc1
Calculated Properties
JChem
Acid pKa
9.208643
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.921233
LogD (pH = 7.4)
3.9146662
Log P
3.9213173
Molar Refractivity
81.1584
Polarizability
30.931627
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
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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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