Molecule

ID:6241

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀O₄
Molecular Mass
206.1947
Exact Mass
206.0579088
Charge
0
InChI
InChI=1S/C11H10O4/c1-15-10-5-3-2-4-8(10)6-7-9(12)11(13)14/h2-7H,1H3,(H,13,14)/b7-6+
InChIKey
QGTBUESLYPYXRT-VOTSOKGWSA-N
Canonic Smiles
COc1ccccc1/C=C/C(=O)C(=O)O
Isomeric Smiles
O=C(C(=O)O)/C=C/c1ccccc1OC
Calculated Properties
JChem
Acid pKa
3.02938
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.16809182
LogD (pH = 7.4)
-1.2033644
Log P
2.2676346
Molar Refractivity
54.8691
Polarizability
20.656322
Polar Surface Area
63.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.88
LOG S
-2.86
Solubility (Water)
2.84e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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