Molecule

ID:3818

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₁₁P₂
Molecular Mass
402.188362
Exact Mass
402.0229326
Charge
0
InChI
InChI=1S/C10H16N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8-/m1/s1
InChIKey
CSNCBOPUCJOHLS-GJMOJQLCSA-N
Canonic Smiles
O=c1[nH]c(=O)n(cc1C)[C@H]1C[C@H]([C@@H](O1)COP(=O)(O)O)OP(=O)(O)O
Isomeric Smiles
Cc1cn([C@H]2C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
0.853058
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-6.27177
LogD (pH = 7.4)
-8.533905
Log P
-1.3661857
Molar Refractivity
77.1578
Polarizability
31.192213
Polar Surface Area
192.16
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.96
LOG S
-1.72
Solubility (Water)
7.73e+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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