Molecule

ID:133381

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₈N₆O₉S
Molecular Mass
634.70112
Exact Mass
634.24209783
Charge
0
InChI
InChI=1S/C26H34N6O7S.C2H4O2/c1-18-7-13-21(14-8-18)40(38,39)28-17-24(33)31-16-4-6-23(31)26(35)30-22(5-2-3-15-27)25(34)29-19-9-11-20(12-10-19)32(36)37;1-2(3)4/h7-14,22-23,28H,2-6,15-17,27H2,1H3,(H,29,34)(H,30,35);1H3,(H,3,4)/t22-,23-;/m0./s1
InChIKey
KPGSNEYSJPIZCW-SJEIDVEUSA-N
Canonic Smiles
CC(=O)O.NCCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(cc1)[N+](=O)[O-].CC(=O)O
Calculated Properties
JChem
Acid pKa
10.566553
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-1.7867489
LogD (pH = 7.4)
-1.3426465
Log P
0.7154409
Molar Refractivity
149.4365
Polarizability
57.293182
Polar Surface Area
196.52
Rotatable Bonds
12
Lipinski's Rule of Five
false
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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