Molecule

ID:57682

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃OS₂
Molecular Mass
267.37042
Exact Mass
267.05000405
Charge
0
InChI
InChI=1S/C11H13N3OS2/c1-8-2-4-9(5-3-8)15-6-7-16-11-14-13-10(12)17-11/h2-5H,6-7H2,1H3,(H2,12,13)
InChIKey
KJFZPPQWRADCGQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)OCCSc1nnc(s1)N
Isomeric Smiles
s1c(nnc1N)SCCOc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
14.484575
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.8138669
LogD (pH = 7.4)
2.8138685
Log P
2.8138688
Molar Refractivity
73.5917
Polarizability
27.194162
Polar Surface Area
61.03
Rotatable Bonds
5
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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