Molecule

ID:1648

General Information
Structure
MolImage
Molecular Formula
C₃₂H₂₆N₂O₁₀S₂
Molecular Mass
662.68624
Exact Mass
662.10288704
Charge
0
InChI
InChI=1S/C32H26N2O10S2/c1-34(29(32(38)39)19-30(35)36)31(37)27-18-24(44-46(42,43)26-14-11-21-7-3-5-9-23(21)17-26)12-15-28(27)33-45(40,41)25-13-10-20-6-2-4-8-22(20)16-25/h2-18,29,33H,19H2,1H3,(H,35,36)(H,38,39)/t29-/m1/s1
InChIKey
JOAALZBSMWLOPQ-GDLZYMKVSA-N
Canonic Smiles
OC(=O)C[C@@H](N(C(=O)c1cc(ccc1NS(=O)(=O)c1ccc2c(c1)cccc2)OS(=O)(=O)c1ccc2c(c1)cccc2)C)C(=O)O
Isomeric Smiles
CN([C@H](CC(=O)O)C(=O)O)C(=O)c1cc(OS(=O)(=O)c2ccc3ccccc3c2)ccc1NS(=O)(=O)c1ccc2ccccc2c1
Calculated Properties
JChem
Acid pKa
2.377262
H Acceptors
9
H Donor
3
LogD (pH = 5.5)
0.20230153
LogD (pH = 7.4)
-2.4527395
Log P
4.3596187
Molar Refractivity
166.1587
Polarizability
67.68622
Polar Surface Area
184.45
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.6
LOG S
-6.17
Solubility (Water)
4.44e-04 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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