Molecule

ID:123147

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃S
Molecular Mass
189.23698
Exact Mass
189.03606824
Charge
0
InChI
InChI=1S/C9H7N3S/c13-9-11-6-4-8(12-9)7-3-1-2-5-10-7/h1-6H,(H,11,12,13)
InChIKey
UPVNBRCSYKXAJY-UHFFFAOYSA-N
Canonic Smiles
Sc1nccc(n1)c1ccccn1
Isomeric Smiles
n1c(nccc1c1ncccc1)S
Calculated Properties
JChem
Acid pKa
9.346115
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0220156
LogD (pH = 7.4)
2.018266
Log P
2.0229824
Molar Refractivity
52.9134
Polarizability
21.694185
Polar Surface Area
38.67
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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