Molecule

ID:2371

General Information
Structure
Molecular Formula
C₁₀H₁₈O₇
Molecular Mass
250.24572
Exact Mass
250.10525292
Charge
0
InChI
InChI=1S/C10H18O7/c11-3-6-7(12)8(13)9(14)10(17-6)15-2-1-5-4-16-5/h5-14H,1-4H2/t5-,6+,7+,8-,9+,10+/m1/s1
InChIKey
RZSIARIQGABJJE-NESWFBESSA-N
Canonic Smiles
OC[C@@H]1O[C@H](OCC[C@@H]2CO2)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
OC[C@@H]1O[C@H](OCC[C@@H]2CO2)[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.210985
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-2.3881865
LogD (pH = 7.4)
-2.3881931
Log P
-2.3881865
Molar Refractivity
54.2847
Polarizability
22.512281
Polar Surface Area
111.91
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.92
LOG S
0.23
Solubility (Water)
4.21e+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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