Molecule

ID:2436

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₂O₉P
Molecular Mass
324.181281
Exact Mass
324.03586664
Charge
0
InChI
InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6+,7-,8+/m0/s1
InChIKey
FOGRQMPFHUHIGU-VXUIKNBNSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O
Isomeric Smiles
OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(=O)(O)O)n1ccc(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
0.87477887
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-5.0558267
LogD (pH = 7.4)
-6.3712187
Log P
-2.538808
Molar Refractivity
63.4385
Polarizability
25.509138
Polar Surface Area
165.86
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.75
LOG S
-1.4
Solubility (Water)
1.29e+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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