Molecule

ID:17119

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c13-8-10-4-1-2-6-12(10)15-9-11-5-3-7-14-11/h1-2,4,6,8,11H,3,5,7,9H2
InChIKey
ITNCGWPNAUAGTM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccccc1OCC1CCCO1
Isomeric Smiles
c1(c(cccc1)C=O)OCC1CCCO1
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
22.073574
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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