Molecule

ID:4519

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₆
Molecular Mass
240.20938
Exact Mass
240.0633881
Charge
0
InChI
InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1
InChIKey
QJYRAJSESKVEAE-PSASIEDQSA-N
Canonic Smiles
OC(=O)CCC(=O)C1=CC=C[C@H]([C@@H]1C(=O)O)O
Isomeric Smiles
O=C(O)[C@H]1[C@@H](C=CC=C1C(=O)CCC(=O)O)O
Calculated Properties
JChem
Acid pKa
3.6252124
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-3.3733246
LogD (pH = 7.4)
-6.628044
Log P
-0.3190483
Molar Refractivity
57.8842
Polarizability
21.688732
Polar Surface Area
111.9
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.41
LOG S
-1.94
Solubility (Water)
2.73e+00 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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