Molecule

ID:3586

General Information
Structure
Molecular Formula
C₈H₁₆NO₉P
Molecular Mass
301.187701
Exact Mass
301.05626773
Charge
0
InChI
InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6+,7-,8-/m1/s1
InChIKey
BRGMHAYQAZFZDJ-JAJWTYFOSA-N
Canonic Smiles
CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@@H]([C@@H]1O)O)COP(=O)(O)O
Isomeric Smiles
CC(=O)N[C@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
1.227447
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-5.7860446
LogD (pH = 7.4)
-6.876043
Log P
-3.3441405
Molar Refractivity
57.8976
Polarizability
24.003729
Polar Surface Area
165.78
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.02
LOG S
-1.23
Solubility (Water)
1.76e+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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