Molecule

ID:28087

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃S
Molecular Mass
191.25286
Exact Mass
191.0517183
Charge
0
InChI
InChI=1S/C9H9N3S/c1-7-10-11-9(13)12(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)
InChIKey
VITIJXJNRKRDKF-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(n1c1ccccc1)S
Isomeric Smiles
n1(c(nnc1C)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.9615583
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2182559
LogD (pH = 7.4)
1.1180128
Log P
1.22
Molar Refractivity
66.1464
Polarizability
21.367428
Polar Surface Area
30.71
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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