Molecule

ID:36712

General Information
Structure
Molecular Formula
C₁₀H₇N₃O₂S
Molecular Mass
233.24648
Exact Mass
233.02589748
Charge
0
InChI
InChI=1S/C10H7N3O2S/c16-10-12-7(4-11-13-10)6-1-2-8-9(3-6)15-5-14-8/h1-4H,5H2,(H,12,13,16)
InChIKey
JHNXRGQGVVSOQD-UHFFFAOYSA-N
Canonic Smiles
Sc1nncc(n1)c1ccc2c(c1)OCO2
Isomeric Smiles
c1c(nc(nn1)S)c1cc2c(cc1)OCO2
Calculated Properties
JChem
Acid pKa
8.922869
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.4981098
LogD (pH = 7.4)
1.4859184
Log P
1.4982679
Molar Refractivity
61.0725
Polarizability
24.152973
Polar Surface Area
57.13
Rotatable Bonds
1
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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