Molecule

ID:131550

General Information
Structure
MolImage
Molecular Formula
C₃₆H₄₃N₇O₆S
Molecular Mass
701.83492
Exact Mass
701.29955313
Charge
0
InChI
InChI=1S/C36H43N7O6S/c1-50-16-15-29(33(38)46)42-36(49)30(18-22-7-3-2-4-8-22)41-32(45)21-40-35(48)31(19-24-20-39-28-10-6-5-9-26(24)28)43-34(47)27(37)17-23-11-13-25(44)14-12-23/h2-14,20,27,29-31,39,44H,15-19,21,37H2,1H3,(H2,38,46)(H,40,48)(H,41,45)(H,42,49)(H,43,47)
InChIKey
SRGLLZPFSWOZRP-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1ccc(cc1)O)N
Isomeric Smiles
CSCCC(C(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1ccc(cc1)O)N
Calculated Properties
JChem
Acid pKa
9.509386
H Acceptors
7
H Donor
8
LogD (pH = 5.5)
-0.857144
LogD (pH = 7.4)
0.8136596
Log P
1.1747823
Molar Refractivity
191.0283
Polarizability
75.421745
Polar Surface Area
221.53
Rotatable Bonds
18
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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