Molecule

ID:36043

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃S
Molecular Mass
215.27426
Exact Mass
215.0517183
Charge
0
InChI
InChI=1S/C11H9N3S/c12-11-14-6-10(15-11)8-5-13-9-4-2-1-3-7(8)9/h1-6,13H,(H2,12,14)
InChIKey
LNABUUAHFCFGIE-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(s1)c1c[nH]c2c1cccc2
Isomeric Smiles
c1ccc2[nH]cc(c2c1)c1sc(nc1)N
Calculated Properties
JChem
Acid pKa
14.930328
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1718051
LogD (pH = 7.4)
2.2292616
Log P
2.230056
Molar Refractivity
61.4469
Polarizability
25.4416
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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