Molecule

ID:33622

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₄S
Molecular Mass
313.37266
Exact Mass
313.1096271
Charge
0
InChI
InChI=1S/C13H19N3O4S/c17-11(18)5-8-21-9-10-14-12(20-15-10)13(19)16-6-3-1-2-4-7-16/h1-9H2,(H,17,18)
InChIKey
ZVENYAWZTQDURZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSCc1noc(n1)C(=O)N1CCCCCC1
Isomeric Smiles
c1(nc(no1)CSCCC(=O)O)C(=O)N1CCCCCC1
Calculated Properties
JChem
Acid pKa
3.6278818
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.5507943
LogD (pH = 7.4)
-2.052307
Log P
1.3188959
Molar Refractivity
79.7039
Polarizability
29.706635
Polar Surface Area
96.53
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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