Molecule

ID:72148

General Information
Structure
Molecular Formula
C₁₀H₁₂N₄S
Molecular Mass
220.29408
Exact Mass
220.0782674
Charge
0
InChI
InChI=1S/C10H12N4S/c11-9-12-10(14-13-9)15-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,11,12,13,14)
InChIKey
QXXHOHHVFVGMCA-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]nc(n1)SCCc1ccccc1
Isomeric Smiles
c1([nH]nc(n1)SCCc1ccccc1)N
Calculated Properties
JChem
Acid pKa
10.914263
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6609836
LogD (pH = 7.4)
2.6624439
Log P
2.6625938
Molar Refractivity
65.2149
Polarizability
23.665806
Polar Surface Area
67.59
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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