Molecule

ID:79516

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-3-13-8-4-5-9(7(2)11)10(12)6-8/h4-6,12H,3H2,1-2H3
InChIKey
VBLALYJSGGGWHU-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(c(c1)O)C(=O)C
Isomeric Smiles
O=C(c1ccc(cc1O)OCC)C
Calculated Properties
JChem
Acid pKa
10.049713
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0764525
LogD (pH = 7.4)
2.0755002
Log P
2.0764647
Molar Refractivity
49.6535
Polarizability
19.032963
Polar Surface Area
46.53
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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