Molecule

ID:2240

General Information
Structure
Molecular Formula
C₅H₁₄O₇P₂
Molecular Mass
248.107982
Exact Mass
248.02147605
Charge
0
InChI
InChI=1S/C5H14O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)
InChIKey
IPFXNYPSBSIFOB-UHFFFAOYSA-N
Canonic Smiles
CC(CCO[P@](=O)(OP(=O)(O)O)O)C
Isomeric Smiles
P(=O)(O)(O)O[P@](=O)(O)OCCC(C)C
Calculated Properties
JChem
Acid pKa
1.7593148
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.861688
LogD (pH = 7.4)
-4.496849
Log P
0.5469765
Molar Refractivity
48.4293
Polarizability
19.738695
Polar Surface Area
113.29
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.22
LOG S
-1.44
Solubility (Water)
9.07e+00 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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