Molecule

ID:76511

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃S
Molecular Mass
153.20488
Exact Mass
153.03606824
Charge
0
InChI
InChI=1S/C6H7N3S/c7-6(10)9-5-1-3-8-4-2-5/h1-4H,(H3,7,8,9,10)
InChIKey
HLOFIQOOOSRNFY-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccncc1
Isomeric Smiles
N(c1ccncc1)C(=S)N
Calculated Properties
JChem
Acid pKa
9.44504
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.13008521
LogD (pH = 7.4)
0.5350401
Log P
0.5496078
Molar Refractivity
45.4317
Polarizability
16.97315
Polar Surface Area
50.94
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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