Molecule

ID:18565

General Information
Structure
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-12-5-6-13-10-4-2-3-9(7-10)8-11/h2-4,7-8H,5-6H2,1H3
InChIKey
RCERKBSPVRUVQL-UHFFFAOYSA-N
Canonic Smiles
COCCOc1cccc(c1)C=O
Isomeric Smiles
O=Cc1cc(OCCOC)ccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4811014
LogD (pH = 7.4)
1.4811014
Log P
1.4811014
Molar Refractivity
50.1487
Polarizability
19.118763
Polar Surface Area
35.53
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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