Molecule

ID:10532

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₃S
Molecular Mass
307.36808
Exact Mass
307.09906242
Charge
0
InChI
InChI=1S/C14H17N3O3S/c1-21(18,19)12-4-2-10(3-5-12)13-16-14(20-17-13)11-6-8-15-9-7-11/h2-5,11,15H,6-9H2,1H3
InChIKey
OPQYOULELHGKEU-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)c1ccc(cc1)c1noc(n1)C1CCNCC1
Isomeric Smiles
c1c(ccc(c1)S(=O)(=O)C)c1nc(on1)C1CCNCC1
Calculated Properties
JChem
Acid pKa
19.66794
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.0841947
LogD (pH = 7.4)
-1.071457
Log P
1.2298379
Molar Refractivity
90.9611
Polarizability
31.64455
Polar Surface Area
85.09
Rotatable Bonds
3
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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