Molecule

ID:2806

General Information
Structure
Molecular Formula
C₁₀H₁₆N₂O₁₁P₂
Molecular Mass
402.188362
Exact Mass
402.0229326
Charge
0
InChI
InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8-/m1/s1
InChIKey
UJLXYODCHAELLY-GJMOJQLCSA-N
Canonic Smiles
O[C@@H]1C[C@@H](O[C@H]1CO[P@](=O)(OP(=O)(O)O)O)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.7517481
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-6.0791755
LogD (pH = 7.4)
-6.709659
Log P
-1.6644181
Molar Refractivity
77.1578
Polarizability
31.347305
Polar Surface Area
192.16
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.87
LOG S
-1.76
Solubility (Water)
6.94e+00 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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