Molecule

ID:27926

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)5-6-3-2-4-13-6/h2-4H,5H2,1H3,(H,10,12)
InChIKey
YETVNCCVPUJBQA-UHFFFAOYSA-N
Canonic Smiles
Cn1c(nnc1S)Cc1cccs1
Isomeric Smiles
n1(c(nnc1S)Cc1sccc1)C
Calculated Properties
JChem
Acid pKa
7.6873603
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7628564
LogD (pH = 7.4)
1.5933642
Log P
1.7657433
Molar Refractivity
57.6613
Polarizability
21.123693
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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