Molecule

ID:15120

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₄
Molecular Mass
180.15742
Exact Mass
180.04225874
Charge
0
InChI
InChI=1S/C9H8O4/c1-11-7-3-9-8(12-5-13-9)2-6(7)4-10/h2-4H,5H2,1H3
InChIKey
NCIYDDIPUGCVKX-UHFFFAOYSA-N
Canonic Smiles
COc1cc2OCOc2cc1C=O
Isomeric Smiles
c12c(cc(c(c1)C=O)OC)OCO2
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1513103
LogD (pH = 7.4)
1.1513103
Log P
1.1513103
Molar Refractivity
44.8721
Polarizability
17.265116
Polar Surface Area
44.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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