Molecule

ID:27805

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃S
Molecular Mass
191.25286
Exact Mass
191.0517183
Charge
0
InChI
InChI=1S/C9H9N3S/c1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,13)
InChIKey
XGLHJEZLNGXEAZ-UHFFFAOYSA-N
Canonic Smiles
Cn1c(S)nnc1c1ccccc1
Isomeric Smiles
n1(c(nnc1S)c1ccccc1)C
Calculated Properties
JChem
Acid pKa
8.045451
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9189689
LogD (pH = 7.4)
1.8353218
Log P
1.9202276
Molar Refractivity
66.7104
Polarizability
21.362534
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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