Molecule

ID:72676

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₈N₆O₁₁S
Molecular Mass
666.69992
Exact Mass
666.23192707
Charge
0
InChI
InChI=1S/C22H30N6O4S.C6H8O7/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
DEIYFTQMQPDXOT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(CC(=O)O)(CC(=O)O)O.CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C)C
Isomeric Smiles
c1(ccc(c(c1)c1nc2c(c(=O)[nH]1)n(nc2CCC)C)OCC)S(=O)(=O)N1CCN(CC1)C.C(C(=O)O)C(CC(=O)O)(O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
1.32
LogD (pH = 5.5)
0.74
Log P
1.35
Rotatable Bonds
11
H Donor
1
H Acceptors
7
Lipinski's Rule of Five
false
Acid pKa
5.99
Polar Surface Area
109.13
Polarizability
51.71
Molar Refractivity
139.87
LOG S
-3.49
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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