Molecule

ID:54313

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃S
Molecular Mass
189.23698
Exact Mass
189.03606824
Charge
0
InChI
InChI=1S/C9H7N3S/c13-9-11-6-10-8(12-9)7-4-2-1-3-5-7/h1-6H,(H,10,11,12,13)
InChIKey
HZDDITRJLSQBSK-UHFFFAOYSA-N
Canonic Smiles
Sc1ncnc(n1)c1ccccc1
Isomeric Smiles
n1c(nc(nc1)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.400433
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8168256
LogD (pH = 7.4)
2.8127158
Log P
2.8168783
Molar Refractivity
65.8885
Polarizability
21.009903
Polar Surface Area
38.67
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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