Molecule

ID:75737

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
InChIKey
KCDXJAYRVLXPFO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C=O)cc(c1O)OC
Isomeric Smiles
O=Cc1cc(c(c(c1)OC)O)OC
Calculated Properties
JChem
LogD (pH = 7.4)
0.69
LogD (pH = 5.5)
1.06
Log P
1.07
Rotatable Bonds
3
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
7.24
Polar Surface Area
55.76
Polarizability
17.76
Molar Refractivity
47.55
LOG S
-1.00
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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