Molecule

ID:2924

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₂O₈P
Molecular Mass
334.219161
Exact Mass
334.05660208
Charge
0
InChI
InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9+,11+/m0/s1
InChIKey
DAYLJWODMCOQEW-WYOJIJJFSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1[n+]1cccc(c1)C(=O)N)COP(=O)(O)[O-]
Isomeric Smiles
NC(=O)c1ccc[n+](c1)[C@@H]1O[C@@H](COP(=O)([O-])O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.2132069
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-7.492876
LogD (pH = 7.4)
-8.585161
Log P
-6.244348
Molar Refractivity
70.5857
Polarizability
28.120956
Polar Surface Area
166.25
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.5
LOG S
-2.31
Solubility (Water)
1.80e+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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