Molecule

ID:43262

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂S
Molecular Mass
237.27824
Exact Mass
237.05719761
Charge
0
InChI
InChI=1S/C10H11N3O2S/c14-16(15)5-1-4-13(16)9-3-2-8-7-11-12-10(8)6-9/h2-3,6-7H,1,4-5H2,(H,11,12)
InChIKey
OTTOANJZYFHWLF-UHFFFAOYSA-N
Canonic Smiles
O=S1(=O)CCCN1c1ccc2c(c1)[nH]nc2
Isomeric Smiles
S1(=O)(=O)N(c2cc3[nH]ncc3cc2)CCC1
Calculated Properties
JChem
Acid pKa
13.695008
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.066279046
LogD (pH = 7.4)
-0.066253595
Log P
-0.06625305
Molar Refractivity
60.6732
Polarizability
24.73745
Polar Surface Area
66.06
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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