Molecule

ID:122701

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₂S
Molecular Mass
261.29964
Exact Mass
261.05719761
Charge
0
InChI
InChI=1S/C12H11N3O2S/c1-15-9-4-7(8-6-18-12(13)14-8)2-3-10(9)17-5-11(15)16/h2-4,6H,5H2,1H3,(H2,13,14)
InChIKey
STHIZLTYZQLTNT-UHFFFAOYSA-N
Canonic Smiles
O=C1COc2c(N1C)cc(cc2)c1csc(n1)N
Isomeric Smiles
N1(c2cc(c3nc(sc3)N)ccc2OCC1=O)C
Calculated Properties
JChem
Acid pKa
16.70455
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1503879
LogD (pH = 7.4)
1.1656739
Log P
1.1658726
Molar Refractivity
68.0873
Polarizability
26.855825
Polar Surface Area
68.45
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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