Molecule

ID:37583

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃S₂
Molecular Mass
223.31786
Exact Mass
223.0237893
Charge
0
InChI
InChI=1S/C9H9N3S2/c10-9-12-11-8(14-9)6-13-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
InChIKey
VRWRAXQYZVENLT-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)CSc1ccccc1
Isomeric Smiles
s1c(nnc1CSc1ccccc1)N
Calculated Properties
JChem
Acid pKa
14.146734
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.718136
LogD (pH = 7.4)
1.7181387
Log P
1.7181388
Molar Refractivity
62.409
Polarizability
22.86348
Polar Surface Area
51.8
Rotatable Bonds
3
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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