Molecule

ID:2701

General Information
Structure
MolImage
Molecular Formula
C₇H₁₉NO₁₁P₂
Molecular Mass
355.173382
Exact Mass
355.04333369
Charge
0
InChI
InChI=1S/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/t4-,5-,6+,7+/m1/s1
InChIKey
YAEYOLVKVWEHNB-JWXFUTCRSA-N
Canonic Smiles
O[C@@H]([C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)CNCP(=O)(O)O
Isomeric Smiles
O[C@H](CNCP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
Calculated Properties
JChem
Acid pKa
-0.5793238
H Acceptors
11
H Donor
9
LogD (pH = 5.5)
-8.360441
LogD (pH = 7.4)
-10.079072
Log P
-6.088668
Molar Refractivity
66.2853
Polarizability
27.532902
Polar Surface Area
217.24
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.11
LOG S
-1.38
Solubility (Water)
1.49e+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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