Molecule

ID:52198

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃S
Molecular Mass
229.30084
Exact Mass
229.06736837
Charge
0
InChI
InChI=1S/C12H11N3S/c16-12(14-10-6-2-1-3-7-10)15-11-8-4-5-9-13-11/h1-9H,(H2,13,14,15,16)
InChIKey
JFHXWMRFXORESD-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccccn1)Nc1ccccc1
Isomeric Smiles
N(C(=S)Nc1ccccn1)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.332853
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
3.3835716
LogD (pH = 7.4)
3.3397272
Log P
3.38531
Molar Refractivity
72.2003
Polarizability
26.598425
Polar Surface Area
36.95
Rotatable Bonds
2
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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