Molecule

ID:105500

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₅N₅O₇S
Molecular Mass
573.6611
Exact Mass
573.22571949
Charge
0
InChI
InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)
InChIKey
YFGBQHOOROIVKG-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N
Isomeric Smiles
CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6128778
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-2.4654956
LogD (pH = 7.4)
-2.6164544
Log P
-2.4675272
Molar Refractivity
149.0067
Polarizability
58.17051
Polar Surface Area
199.95
Rotatable Bonds
16
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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