Molecule

ID:3710

General Information
Structure
MolImage
Molecular Formula
C₅H₁₃O₇P
Molecular Mass
216.126281
Exact Mass
216.03988939
Charge
0
InChI
InChI=1S/C5H13O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h4-8H,1-3H2,(H2,9,10,11)/t4-,5-/m1/s1
InChIKey
YCHBTVQJICBXEI-RFZPGFLSSA-N
Canonic Smiles
OCC[C@H]([C@@H](COP(=O)(O)O)O)O
Isomeric Smiles
OCC[C@@H](O)[C@H](O)COP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.4988744
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-4.9382463
LogD (pH = 7.4)
-5.825385
Log P
-2.5329552
Molar Refractivity
42.2169
Polarizability
17.149603
Polar Surface Area
127.45
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.87
LOG S
-0.82
Solubility (Water)
3.30e+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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