Molecule

ID:1789

General Information
Structure
Molecular Formula
C₁₀H₁₄N₅O₈P
Molecular Mass
363.220621
Exact Mass
363.05799906
Charge
0
InChI
InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5-/m1/s1
InChIKey
AQIVLFLYHYFRKU-MROZADKFSA-N
Canonic Smiles
O[C@@H]1C[C@@H](O[C@H]1COP(=O)(O)O)n1c(=O)[nH]c2c1nc(N)[nH]c2=O
Isomeric Smiles
Nc1nc2c([nH]c(=O)n2[C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
1.2196093
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-4.5058413
LogD (pH = 7.4)
-5.9936986
Log P
-2.7281153
Molar Refractivity
83.7663
Polarizability
29.011265
Polar Surface Area
196.04
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.77
LOG S
-1.74
Solubility (Water)
6.61e+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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