Molecule

ID:2443

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₇
Molecular Mass
208.16598
Exact Mass
208.05830272
Charge
0
InChI
InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5+,7-/m1/s1
InChIKey
WGLLPAPKWFDHHV-RLZVPWTLSA-N
Canonic Smiles
CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(=O)O)O
Isomeric Smiles
CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)O
Calculated Properties
JChem
Acid pKa
3.3385882
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-4.1153135
LogD (pH = 7.4)
-5.386828
Log P
-1.9691381
Molar Refractivity
40.542
Polarizability
17.053904
Polar Surface Area
116.45
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.17
LOG S
0.21
Solubility (Water)
3.34e+02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation