Molecule

ID:80065

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆O₅
Molecular Mass
312.31664
Exact Mass
312.09977361
Charge
0
InChI
InChI=1S/C18H16O5/c1-21-13-4-6-16(20)14(11-13)15(19)5-2-12-3-7-17-18(10-12)23-9-8-22-17/h2-7,10-11,20H,8-9H2,1H3
InChIKey
UMZBYPJNUUPJQM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C(=O)/C=C/c1ccc2c(c1)OCCO2)O
Isomeric Smiles
O1c2cc(ccc2OCC1)/C=C/C(=O)c1cc(ccc1O)OC
Calculated Properties
JChem
Acid pKa
8.617674
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.5918925
LogD (pH = 7.4)
3.566854
Log P
3.5922213
Molar Refractivity
86.2785
Polarizability
32.766983
Polar Surface Area
64.99
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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