Molecule

ID:106660

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₉N₅O₄S
Molecular Mass
471.57246
Exact Mass
471.19402543
Charge
0
InChI
InChI=1S/C23H29N5O4S/c24-22(25)26-13-7-12-19(21(30)33-16-18-10-5-2-6-11-18)28-20(29)14-27-23(31)32-15-17-8-3-1-4-9-17/h1-6,8-11,19H,7,12-16H2,(H,27,31)(H,28,29)(H4,24,25,26)/t19-/m0/s1
InChIKey
GAFSJNMDBJDBDD-IBGZPJMESA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)SCc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1
Isomeric Smiles
NC(=N)NCCC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)SCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.559763
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-0.32581985
LogD (pH = 7.4)
-0.32235968
Log P
1.7584642
Molar Refractivity
138.1332
Polarizability
49.483974
Polar Surface Area
146.4
Rotatable Bonds
14
Lipinski's Rule of Five
true
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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