Molecule

ID:3340

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₂O₉P
Molecular Mass
324.181281
Exact Mass
324.03586664
Charge
0
InChI
InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1
InChIKey
DJJCXFVJDGTHFX-ZAKLUEHWSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O
Isomeric Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(=O)(O)O)n1ccc(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.2255025
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-4.98036
LogD (pH = 7.4)
-6.070781
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
-1.76
LOG S
-1.43
Solubility (Water)
1.20e+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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