Molecule

ID:28089

General Information
Structure
Molecular Formula
C₁₀H₉N₃O₂S
Molecular Mass
235.26236
Exact Mass
235.04154754
Charge
0
InChI
InChI=1S/C10H9N3O2S/c1-13-9(11-12-10(13)16)6-2-3-7-8(4-6)15-5-14-7/h2-4H,5H2,1H3,(H,12,16)
InChIKey
LZMYGUFGSQKVLM-UHFFFAOYSA-N
Canonic Smiles
Cn1c(S)nnc1c1ccc2c(c1)OCO2
Isomeric Smiles
n1(c(nnc1S)c1cc2c(OCO2)cc1)C
Calculated Properties
JChem
Acid pKa
7.509996
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5393273
LogD (pH = 7.4)
1.3064096
Log P
1.5434611
Molar Refractivity
72.4773
Polarizability
23.838953
Polar Surface Area
49.17
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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