Molecule

ID:131237

General Information
Structure
Molecular Formula
C₂₀H₂₄N₄O₇S
Molecular Mass
464.49216
Exact Mass
464.13657013
Charge
0
InChI
InChI=1S/C13H16N4O4.C7H8O3S/c14-8-12(18)16-7-1-2-11(16)13(19)15-9-3-5-10(6-4-9)17(20)21;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,11H,1-2,7-8,14H2,(H,15,19);2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
InChIKey
XHLUWCXVWCBOPP-MERQFXBCSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)O.NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)O.c1cc(ccc1NC(=O)[C@@H]1CCCN1C(=O)CN)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.669015
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.291765
LogD (pH = 7.4)
-0.6042112
Log P
-0.03704289
Molar Refractivity
76.5919
Polarizability
28.37441
Polar Surface Area
121.25
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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