Molecule

ID:118858

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆O₄
Molecular Mass
284.30654
Exact Mass
284.10485899
Charge
0
InChI
InChI=1S/C17H16O4/c1-2-3-8-20-12-5-7-14-16(10-12)21-15-9-11(18)4-6-13(15)17(14)19/h4-7,9-10,18H,2-3,8H2,1H3
InChIKey
YFYUNKAICYPTDQ-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc2c(c1)oc1c(c2=O)ccc(c1)O
Isomeric Smiles
c1(=O)c2c(oc3c1ccc(c3)OCCCC)cc(cc2)O
Calculated Properties
JChem
Acid pKa
7.486921
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8178809
LogD (pH = 7.4)
3.5650225
Log P
3.8223026
Molar Refractivity
79.134
Polarizability
30.62577
Polar Surface Area
55.76
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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