Molecule

ID:61120

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄S
Molecular Mass
216.26232
Exact Mass
216.04696728
Charge
0
InChI
InChI=1S/C10H8N4S/c1-6-11-9-7-4-2-3-5-8(7)12-10(15)14(9)13-6/h2-5H,1H3,(H,12,15)
InChIKey
PXJHVZHDQSVHSQ-UHFFFAOYSA-N
Canonic Smiles
Cc1nn2c(n1)c1ccccc1nc2S
Isomeric Smiles
n12c(nc(n2)C)c2c(nc1S)cccc2
Calculated Properties
JChem
Acid pKa
7.778882
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7651381
LogD (pH = 7.4)
2.6223347
Log P
2.7675781
Molar Refractivity
71.1334
Polarizability
23.859291
Polar Surface Area
43.08
Rotatable Bonds
0
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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