Molecule

ID:3253

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₅O₅P
Molecular Mass
273.142681
Exact Mass
273.02630501
Charge
0
InChI
InChI=1S/C7H8N5O5P/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-17-18(14,15)16/h1H,2H2,(H2,14,15,16)(H3,8,9,11,12,13)
InChIKey
AJXFJEHKGGCFNM-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2ncc(nc2c(=O)[nH]1)COP(=O)(O)O
Isomeric Smiles
Nc1nc2ncc(COP(=O)(O)O)nc2c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
1.6301111
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-4.162383
LogD (pH = 7.4)
-5.0263405
Log P
-1.9352133
Molar Refractivity
58.983
Polarizability
21.561096
Polar Surface Area
160.02
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.64
LOG S
-1.62
Solubility (Water)
6.53e+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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