Molecule

ID:2976

General Information
Structure
Molecular Formula
C₆H₈O₅
Molecular Mass
160.12472
Exact Mass
160.03717336
Charge
0
InChI
InChI=1S/C6H8O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1,3-4,7-8H,2H2,(H,9,10)/t3-,4-/m1/s1
InChIKey
GQECVRZDTXJRPX-QWWZWVQMSA-N
Canonic Smiles
O[C@@H]1COC(=C[C@H]1O)C(=O)O
Isomeric Smiles
O[C@@H]1COC(=C[C@H]1O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4520385
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.6089084
LogD (pH = 7.4)
-4.9150944
Log P
-1.509112
Molar Refractivity
35.1219
Polarizability
13.494455
Polar Surface Area
86.99
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.07
LOG S
0.23
Solubility (Water)
2.74e+02 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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