Molecule

ID:3508

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀O₆
Molecular Mass
190.1507
Exact Mass
190.04773804
Charge
0
InChI
InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7+/m0/s1
InChIKey
WVMWZWGZRAXUBK-JLEYCGRDSA-N
Canonic Smiles
O[C@H]1C[C@@](O)(CC(=O)[C@@H]1O)C(=O)O
Isomeric Smiles
O[C@H]1C[C@@](O)(CC(=O)[C@@H]1O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3044891
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-4.233844
LogD (pH = 7.4)
-5.4804006
Log P
-2.05525
Molar Refractivity
38.6974
Polarizability
15.678432
Polar Surface Area
115.06
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.05
LOG S
0.57
Solubility (Water)
7.02e+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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