Molecule

ID:5056

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₄
Molecular Mass
218.2054
Exact Mass
218.0579088
Charge
0
InChI
InChI=1S/C12H10O4/c1-15-9-5-3-2-4-8(9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)
InChIKey
CHWVDGYLKPLBES-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1ccc(o1)C(=O)O
Isomeric Smiles
COc1ccccc1c1oc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1299295
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.24219711
LogD (pH = 7.4)
-1.3563466
Log P
2.1006305
Molar Refractivity
57.182
Polarizability
23.000309
Polar Surface Area
59.67
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.81
LOG S
-3.25
Solubility (Water)
1.23e-01 g/l
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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