Molecule

ID:83190

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-2-13-9(12)6-4-3-5-7(10)8(6)11/h3-5,10-11H,2H2,1H3
InChIKey
RHMQSXRCGOZYND-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cccc(c1O)O
Isomeric Smiles
O=C(c1cccc(c1O)O)OCC
Calculated Properties
JChem
Acid pKa
9.273352
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3763275
LogD (pH = 7.4)
2.3706691
Log P
2.3764
Molar Refractivity
46.7937
Polarizability
17.850523
Polar Surface Area
66.76
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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