Molecule

ID:2795

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₅
Molecular Mass
176.16718
Exact Mass
176.06847348
Charge
0
InChI
InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5-,6+,7+/m0/s1
InChIKey
PJPGMULJEYSZBS-VWDOSNQTSA-N
Canonic Smiles
OCC1=C[C@H](O)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
OCC1=C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.652884
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-3.031534
LogD (pH = 7.4)
-3.0315363
Log P
-3.031534
Molar Refractivity
40.2253
Polarizability
15.922993
Polar Surface Area
101.15
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.32
LOG S
0.37
Solubility (Water)
4.12e+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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