Molecule

ID:5161

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₅
Molecular Mass
240.25244
Exact Mass
240.09977361
Charge
0
InChI
InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
WMCQWXZMVIETAO-UHFFFAOYSA-N
Canonic Smiles
CCCc1oc(c(c1C)C(=O)O)CCC(=O)O
Isomeric Smiles
c1(c(c(CCC(=O)O)oc1CCC)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.8672042
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.12299548
LogD (pH = 7.4)
-3.5228965
Log P
2.2975585
Molar Refractivity
61.0836
Polarizability
22.892677
Polar Surface Area
87.74
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.68
LOG S
-3.04
Solubility (Water)
2.17e-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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