Molecule

ID:2182

General Information
Structure
Molecular Formula
C₆H₁₆NO₈P
Molecular Mass
261.166901
Exact Mass
261.06135311
Charge
0
InChI
InChI=1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/t3-,4-,5+,6+/m1/s1
InChIKey
LBNVXZROMBUNNQ-ZXXMMSQZSA-N
Canonic Smiles
OC[C@H]([C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)N
Isomeric Smiles
N[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.49205
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-5.0099707
LogD (pH = 7.4)
-5.917061
Log P
-4.9726324
Molar Refractivity
50.934
Polarizability
21.17585
Polar Surface Area
173.7
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.7
LOG S
-1.01
Solubility (Water)
2.55e+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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