Molecule

ID:35860

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-7H,3H2,1-2H3
InChIKey
BERFDQAMXIBOHM-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1OC)C=O
Isomeric Smiles
c1(c(ccc(c1)C=O)OCC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7272136
LogD (pH = 7.4)
1.7272136
Log P
1.7272136
Molar Refractivity
50.317
Polarizability
19.103907
Polar Surface Area
35.53
Rotatable Bonds
4
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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