Molecule

ID:30032

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃S
Molecular Mass
229.30084
Exact Mass
229.06736837
Charge
0
InChI
InChI=1S/C12H11N3S/c1-7-2-3-8-9(5-14-10(8)4-7)11-6-16-12(13)15-11/h2-6,14H,1H3,(H2,13,15)
InChIKey
KSTRGJLEGWRZCU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)[nH]cc2c1csc(n1)N
Isomeric Smiles
c1(c2nc(sc2)N)c[nH]c2c1ccc(c2)C
Calculated Properties
JChem
Acid pKa
14.775204
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1195352
LogD (pH = 7.4)
3.1324544
Log P
3.1326218
Molar Refractivity
66.332
Polarizability
27.202173
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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