Molecule

ID:73377

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃S₂
Molecular Mass
211.30716
Exact Mass
211.0237893
Charge
0
InChI
InChI=1S/C8H9N3S2/c1-11-7(9-10-8(11)12)4-6-2-3-13-5-6/h2-3,5H,4H2,1H3,(H,10,12)
InChIKey
BKRQBMPAPNONKK-UHFFFAOYSA-N
Canonic Smiles
Cn1c(nnc1S)Cc1cscc1
Isomeric Smiles
n1c(n(c(n1)Cc1cscc1)C)S
Calculated Properties
JChem
Acid pKa
7.687719
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6303728
LogD (pH = 7.4)
1.4610398
Log P
1.6333039
Molar Refractivity
57.8772
Polarizability
21.121752
Polar Surface Area
30.71
Rotatable Bonds
2
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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