Molecule

ID:2009

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆O₅
Molecular Mass
216.23104
Exact Mass
216.09977361
Charge
0
InChI
InChI=1S/C10H16O5/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h1-7H2,(H,12,13)(H,14,15)
InChIKey
XTQIBFVBYWIHIP-UHFFFAOYSA-N
Canonic Smiles
O=C(CCC(=O)O)CCCCCC(=O)O
Isomeric Smiles
C(CCC(=O)O)CCC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.307746
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.79569936
LogD (pH = 7.4)
-4.348366
Log P
1.0897113
Molar Refractivity
51.7844
Polarizability
20.385193
Polar Surface Area
91.67
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.51
LOG S
-1.99
Solubility (Water)
2.23e+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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