Molecule

ID:136319

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆O₄
Molecular Mass
197.15483354
Exact Mass
197.13505253
Charge
0
InChI
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1
InChIKey
BDJRBEYXGGNYIS-RIQGLZQJSA-N
Canonic Smiles
O[13C](=O)[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)O
Isomeric Smiles
[13CH2]([13CH2][13CH2][13CH2][13C](=O)O)[13CH2][13CH2][13CH2][13C](=O)O
Calculated Properties
JChem
Acid pKa
4.1478105
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.1637566
LogD (pH = 7.4)
-3.6534874
Log P
1.8243604
Molar Refractivity
46.542
Polarizability
18.41525
Polar Surface Area
74.6
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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