Molecule

ID:15501

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄
Molecular Mass
182.1733
Exact Mass
182.0579088
Charge
0
InChI
InChI=1S/C9H8O3.H2O/c1-12-8-4-2-3-7(5-8)9(11)6-10;/h2-6H,1H3;1H2
InChIKey
LDMLATLMTDGBHP-UHFFFAOYSA-N
Canonic Smiles
O=CC(=O)c1cccc(c1)OC.O
Isomeric Smiles
C(=O)(C=O)c1cc(ccc1)OC.O
Calculated Properties
JChem
Acid pKa
14.17575
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4628928
LogD (pH = 7.4)
1.4628927
Log P
1.4628928
Molar Refractivity
43.7803
Polarizability
16.663961
Polar Surface Area
43.37
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
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Molecule Details
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References
Bioactivity
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