Molecule

ID:167

General Information
Structure
MolImage
Molecular Formula
C₃H₁₁NO₇P₂
Molecular Mass
235.069462
Exact Mass
235.00107496
Charge
0
InChI
InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
InChIKey
WRUUGTRCQOWXEG-UHFFFAOYSA-N
Canonic Smiles
NCCC(P(=O)(O)O)(P(=O)(O)O)O
Isomeric Smiles
P(=O)(O)(O)C(P(=O)(O)O)(O)CCN
Calculated Properties
Provided by Enamine
CLogP
-6.17
H Donor
6
Polar Surface Area
161.31
Rotatable Bonds
4
JChem
Polar Surface Area
161.31
H Donor
6
H Acceptors
8
Rotatable Bonds
4
Lipinski's Rule of Five
false
Log P
-4.54
LogD (pH = 5.5)
-6.58
LogD (pH = 7.4)
-6.91
Acid pKa
0.67
Molar Refractivity
42.62
Polarizability
17.04
LOG S
3.67
Data Source
Names and Identifiers
Registration numbers
Properties
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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