Molecule

ID:38408

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₀N₄O₆S
Molecular Mass
550.626
Exact Mass
550.1886057
Charge
0
InChI
InChI=1S/C28H30N4O6S/c1-18-12-14-19(15-13-18)39(36,37)32-27(29)30-16-6-11-25(26(33)34)31-28(35)38-17-24-22-9-4-2-7-20(22)21-8-3-5-10-23(21)24/h2-5,7-10,12-15,24-25H,6,11,16-17H2,1H3,(H,31,35)(H,33,34)(H3,29,30,32)/t25-/m1/s1
InChIKey
JRRARHJPRLAGNT-RUZDIDTESA-N
Canonic Smiles
N=C(NS(=O)(=O)c1ccc(cc1)C)NCCC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
N(C(=N)NCCC[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)S(=O)(=O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.3660395
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
2.4341216
LogD (pH = 7.4)
1.1534861
Log P
2.541771
Molar Refractivity
156.2379
Polarizability
58.028084
Polar Surface Area
157.68
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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