Molecule

ID:35848

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃S
Molecular Mass
215.27426
Exact Mass
215.0517183
Charge
0
InChI
InChI=1S/C11H9N3S/c12-11-14-10(6-15-11)8-2-1-7-3-4-13-9(7)5-8/h1-6,13H,(H2,12,14)
InChIKey
MEURNFWCRSLNPE-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1ccc2c(c1)[nH]cc2
Isomeric Smiles
n1c(csc1N)c1cc2[nH]ccc2cc1
Calculated Properties
JChem
Acid pKa
16.0287
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.603917
LogD (pH = 7.4)
2.6190042
Log P
2.6192002
Molar Refractivity
61.2908
Polarizability
25.431429
Polar Surface Area
54.7
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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