Molecule

ID:18512

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c13-8-10-3-1-4-11(7-10)15-9-12-5-2-6-14-12/h1,3-4,7-8,12H,2,5-6,9H2
InChIKey
RFEIFSQBYWKHQP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)OCC1CCCO1
Isomeric Smiles
O1C(COc2cc(C=O)ccc2)CCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9466659
LogD (pH = 7.4)
1.9466659
Log P
1.9466659
Molar Refractivity
57.3599
Polarizability
22.071678
Polar Surface Area
35.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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