Molecule
ID:119161
General Information
Molecular Formula
C₈H₁₂O₅
Molecular Mass
188.17788
Exact Mass
188.06847348
Charge
0
InChI
InChI=1S/C8H12O5/c9-7(10)4-5(8(11)12)6-2-1-3-13-6/h5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKey
YPTJQLHSRLXMCY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(C1CCCO1)C(=O)O
Isomeric Smiles
C(C(=O)O)(CC(=O)O)C1OCCC1
Calculated Properties
JChem
Acid pKa
3.9715047
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8445725
LogD (pH = 7.4)
-5.074076
Log P
-0.027576806
Molar Refractivity
41.8486
Polarizability
16.662724
Polar Surface Area
83.83
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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