Molecule

ID:127435

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆O₅
Molecular Mass
300.30594
Exact Mass
300.09977361
Charge
0
InChI
InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3
InChIKey
UXUFMIJZNYXWDX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)O
Isomeric Smiles
O=C(c1c(O)cc(OC)cc1OC)/C=C/c1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
8.13166
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.6168466
LogD (pH = 7.4)
3.543191
Log P
3.6178522
Molar Refractivity
83.7652
Polarizability
31.583233
Polar Surface Area
75.99
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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