Molecule

ID:113486

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆O₅
Molecular Mass
312.31664
Exact Mass
312.09977361
Charge
0
InChI
InChI=1S/C18H16O5/c1-10-17(11-4-7-14(21-2)16(8-11)22-3)18(20)13-6-5-12(19)9-15(13)23-10/h4-9,19H,1-3H3
InChIKey
OUQFTNLPUKDFDZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)O
Isomeric Smiles
c1(c(=O)c2c(oc1C)cc(cc2)O)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
6.469356
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.876788
LogD (pH = 7.4)
1.9669441
Log P
2.9207332
Molar Refractivity
86.4666
Polarizability
32.755814
Polar Surface Area
64.99
Rotatable Bonds
3
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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