Molecule

ID:120969

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₂S
Molecular Mass
235.26236
Exact Mass
235.04154754
Charge
0
InChI
InChI=1S/C10H9N3O2S/c1-15-9(14)7-8(16-10(11)13-7)6-4-2-3-5-12-6/h2-5H,1H3,(H2,11,13)
InChIKey
JLXZZWAFJIVQEU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(sc1c1ccccn1)N
Isomeric Smiles
c1(c(sc(n1)N)c1ncccc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
16.014046
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4884446
LogD (pH = 7.4)
1.4887948
Log P
1.4887993
Molar Refractivity
59.4848
Polarizability
23.764183
Polar Surface Area
78.1
Rotatable Bonds
3
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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