Molecule

ID:2595

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₃O₆P
Molecular Mass
291.197721
Exact Mass
291.06202181
Charge
0
InChI
InChI=1S/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1
InChIKey
RAJMXAZJKUGYGW-POYBYMJQSA-N
Canonic Smiles
Nc1ccn(c(=O)n1)[C@H]1CC[C@H](O1)COP(=O)(O)O
Isomeric Smiles
Nc1nc(=O)n(cc1)[C@H]1CC[C@@H](COP(=O)(O)O)O1
Calculated Properties
JChem
Acid pKa
1.0624064
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-3.739317
LogD (pH = 7.4)
-4.7660832
Log P
-1.9839382
Molar Refractivity
63.1131
Polarizability
24.62817
Polar Surface Area
134.68
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.72
LOG S
-1.42
Solubility (Water)
1.12e+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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