Molecule

ID:105110

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₅N₃O₄S
Molecular Mass
401.5639
Exact Mass
401.23482762
Charge
0
InChI
InChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)
InChIKey
RJWLAIMXRBDUMH-UHFFFAOYSA-N
Canonic Smiles
CSCCC(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CC(C)C)C=O
Isomeric Smiles
CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C)C=O
Calculated Properties
JChem
Acid pKa
12.425297
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.1681296
LogD (pH = 7.4)
1.1681261
Log P
1.1681297
Molar Refractivity
108.0464
Polarizability
42.517815
Polar Surface Area
104.37
Rotatable Bonds
13
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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