Molecule

ID:30904

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c13-11(14)12(6-8-15-9-7-12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
InChIKey
BWHJLSRDMNLSET-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCOCC1)c1ccccc1
Isomeric Smiles
C1(C(=O)O)(c2ccccc2)CCOCC1
Calculated Properties
JChem
Acid pKa
4.354502
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7137657
LogD (pH = 7.4)
-1.0351735
Log P
1.8874784
Molar Refractivity
55.9904
Polarizability
21.854301
Polar Surface Area
46.53
Rotatable Bonds
2
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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