Molecule

ID:3748

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁O₈P
Molecular Mass
230.109801
Exact Mass
230.01915394
Charge
0
InChI
InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m1/s1
InChIKey
KTVPXOYAKDPRHY-MBMOQRBOSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)O[C@@H]([C@H]1O)COP(=O)(O)O
Isomeric Smiles
O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
1.2226866
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-4.8677535
LogD (pH = 7.4)
-5.958126
Log P
-2.4257703
Molar Refractivity
40.8338
Polarizability
17.28243
Polar Surface Area
136.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.07
LOG S
-0.84
Solubility (Water)
3.36e+01 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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