Molecule

ID:17486

General Information
Structure
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c1-3-14-11-5-9-4-8(2)15-12(9)6-10(11)7-13/h5-8H,3-4H2,1-2H3
InChIKey
BRNLPMZGFLCURP-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc2CC(Oc2cc1C=O)C
Isomeric Smiles
c12c(cc(c(c1)OCC)C=O)OC(C2)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1836772
LogD (pH = 7.4)
2.1836772
Log P
2.1836772
Molar Refractivity
58.0454
Polarizability
21.979122
Polar Surface Area
35.53
Rotatable Bonds
3
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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