Molecule

ID:79560

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H10O4/c1-5(10)8-6(11)3-4-7(13-2)9(8)12/h3-4,11-12H,1-2H3
InChIKey
BPKWMRZHDOAUNP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1O)C(=O)C)O
Isomeric Smiles
O=C(c1c(ccc(c1O)OC)O)C
Calculated Properties
JChem
Acid pKa
10.454689
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0660865
LogD (pH = 7.4)
2.0657115
Log P
2.0660915
Molar Refractivity
46.8858
Polarizability
17.84381
Polar Surface Area
66.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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