Molecule

ID:129157

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₇N₃O₃S
Molecular Mass
377.50098
Exact Mass
377.17731274
Charge
0
InChI
InChI=1S/C19H27N3O3S/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24)
InChIKey
SCHKZZSVELPJKU-UHFFFAOYSA-N
Canonic Smiles
CC(n1c(=O)c(C(=O)NCCCN2CCCCC2)c(c2c1scc2)O)C
Isomeric Smiles
CC(C)n1c(=O)c(c(O)c2ccsc12)C(=O)NCCCN1CCCCC1
Calculated Properties
JChem
Acid pKa
5.62617
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0093379
LogD (pH = 7.4)
-0.6715263
Log P
-0.6787576
Molar Refractivity
103.5402
Polarizability
39.560074
Polar Surface Area
72.88
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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