Molecule

ID:5869

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₂O₈P
Molecular Mass
358.240561
Exact Mass
358.05660208
Charge
0
InChI
InChI=1S/C13H15N2O8P/c16-11-6-13(23-12(11)7-22-24(19,20)21)14-4-3-8-5-9(15(17)18)1-2-10(8)14/h1-5,11-13,16H,6-7H2,(H2,19,20,21)/t11-,12+,13+/m0/s1
InChIKey
FQCJFJRLZCIFHB-YNEHKIRRSA-N
Canonic Smiles
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc2c1ccc(c2)[N+](=O)[O-]
Isomeric Smiles
OP(=O)(OC[C@H]1O[C@@H](n2c3c(cc([N+](=O)[O-])cc3)cc2)C[C@@H]1O)O
Calculated Properties
JChem
Acid pKa
1.2319686
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-1.2113681
LogD (pH = 7.4)
-2.2950423
Log P
1.2291129
Molar Refractivity
80.4277
Polarizability
32.289112
Polar Surface Area
146.97
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.41
LOG S
-2.54
Solubility (Water)
1.04e+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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