Molecule

ID:6025

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₂O₈P
Molecular Mass
360.256441
Exact Mass
360.07225214
Charge
0
InChI
InChI=1S/C13H17N2O8P/c16-12(14-8-13(17)18)2-1-7-24(21,22)23-9-10-3-5-11(6-4-10)15(19)20/h3-6H,1-2,7-9H2,(H,14,16)(H,17,18)(H,21,22)
InChIKey
LNMNPGKCSJFAGN-UHFFFAOYSA-N
Canonic Smiles
O=C(NCC(=O)O)CCC[P@@](=O)(OCc1ccc(cc1)[N+](=O)[O-])O
Isomeric Smiles
[N+](=O)([O-])c1ccc(cc1)CO[P@@](=O)(O)CCCC(=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
1.889923
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-4.009452
LogD (pH = 7.4)
-5.606975
Log P
0.008148284
Molar Refractivity
82.0639
Polarizability
31.570621
Polar Surface Area
158.75
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.19
LOG S
-3.39
Solubility (Water)
1.45e-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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