Molecule

ID:1909

General Information
Structure
Molecular Formula
C₇H₁₁N₂O₉P
Molecular Mass
298.144001
Exact Mass
298.02021657
Charge
0
InChI
InChI=1S/C7H11N2O9P/c10-3-2(1-17-19(14,15)16)18-7(4(3)11)5(12)8-6(13)9-7/h2-4,10-11H,1H2,(H2,14,15,16)(H2,8,9,12,13)/t2-,3-,4+,7+/m1/s1
InChIKey
HVXIMXHBUJADCC-MDASVERJSA-N
Canonic Smiles
O=C1NC(=O)[C@@]2(N1)O[C@@H]([C@H]([C@@H]2O)O)COP(=O)(O)O
Isomeric Smiles
O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@]2(NC(=O)NC2=O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.2232407
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-5.595864
LogD (pH = 7.4)
-7.9478974
Log P
-2.8187282
Molar Refractivity
53.8764
Polarizability
22.219364
Polar Surface Area
174.65
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.01
LOG S
-1.37
Solubility (Water)
1.28e+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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