Molecule

ID:106635

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₅N₇O₁₂S
Molecular Mass
669.6608
Exact Mass
669.2064406
Charge
0
InChI
InChI=1S/C26H35N7O12S/c1-13(34)28-18(11-21(36)37)26(43)30-16(7-8-20(27)35)23(40)31-17(9-10-46-2)24(41)32-19(12-22(38)39)25(42)29-14-3-5-15(6-4-14)33(44)45/h3-6,16-19H,7-12H2,1-2H3,(H2,27,35)(H,28,34)(H,29,42)(H,30,43)(H,31,40)(H,32,41)(H,36,37)(H,38,39)/t16-,17-,18-,19-/m0/s1
InChIKey
JKYQLEISVBYLOC-VJANTYMQSA-N
Canonic Smiles
CSCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)CCC(=O)N
Isomeric Smiles
CSCC[C@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.4297748
H Acceptors
12
H Donor
8
LogD (pH = 5.5)
-6.2638345
LogD (pH = 7.4)
-9.329577
Log P
-2.7874243
Molar Refractivity
159.2074
Polarizability
60.86617
Polar Surface Area
309.01
Rotatable Bonds
20
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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