Molecule

ID:2192

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₃O₈P
Molecular Mass
323.196521
Exact Mass
323.05185105
Charge
0
InChI
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1
InChIKey
IERHLVCPSMICTF-ZAKLUEHWSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O)O
Isomeric Smiles
Nc1nc(=O)n(cc1)[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.3427212
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-5.362422
LogD (pH = 7.4)
-6.4509153
Log P
-3.2894158
Molar Refractivity
65.4177
Polarizability
26.073345
Polar Surface Area
175.14
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.05
LOG S
-1.3
Solubility (Water)
1.63e+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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