Molecule

ID:125347

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀O₃
Molecular Mass
178.1846
Exact Mass
178.06299418
Charge
0
InChI
InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5H,2,6H2,1H3
InChIKey
RVBJGSPBFIUTTR-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccc2c(c1)OCO2
Isomeric Smiles
O=C(c1ccc2OCOc2c1)CC
Calculated Properties
JChem
Acid pKa
16.689291
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8546627
LogD (pH = 7.4)
1.8546627
Log P
1.8546627
Molar Refractivity
46.8546
Polarizability
18.37883
Polar Surface Area
35.53
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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