Molecule

ID:16408

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂S
Molecular Mass
237.27824
Exact Mass
237.05719761
Charge
0
InChI
InChI=1S/C10H11N3O2S/c1-2-6-3-7-9(11-4-8(14)15)12-5-13-10(7)16-6/h3,5H,2,4H2,1H3,(H,14,15)(H,11,12,13)
InChIKey
AIRNYGCICDSLJX-UHFFFAOYSA-N
Canonic Smiles
CCc1sc2c(c1)c(ncn2)NCC(=O)O
Isomeric Smiles
c12c(sc(c2)CC)ncnc1NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.465226
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.62841403
LogD (pH = 7.4)
-1.0630114
Log P
1.330736
Molar Refractivity
62.1872
Polarizability
23.05112
Polar Surface Area
75.11
Rotatable Bonds
4
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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