Molecule

ID:2864

General Information
Structure
Molecular Formula
C₄H₁₃NO₇P₂
Molecular Mass
249.096042
Exact Mass
249.01672502
Charge
0
InChI
InChI=1S/C4H13NO7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-4H2,1-2H3,(H,9,10)(H2,6,7,8)
InChIKey
QGKJQRINUQGSJM-UHFFFAOYSA-N
Canonic Smiles
CN(CCO[P@](=O)(OP(=O)(O)O)O)C
Isomeric Smiles
CN(C)CCO[P@@](=O)(O)OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.736105
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-4.5831647
LogD (pH = 7.4)
-5.1987534
Log P
-2.7282455
Molar Refractivity
48.0262
Polarizability
19.46997
Polar Surface Area
116.53
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.51
LOG S
-1.23
Solubility (Water)
1.46e+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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