Molecule

ID:33253

General Information
Structure
Molecular Formula
C₇H₉N₃OS
Molecular Mass
183.23086
Exact Mass
183.04663292
Charge
0
InChI
InChI=1S/C7H9N3OS/c8-10-6(11)5-12-7-3-1-2-4-9-7/h1-4H,5,8H2,(H,10,11)
InChIKey
ZZUOHZYYLVJLEX-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1ccccn1
Isomeric Smiles
C(=O)(NN)CSc1ncccc1
Calculated Properties
JChem
Acid pKa
11.997423
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.0362026
LogD (pH = 7.4)
0.041402277
Log P
0.041479167
Molar Refractivity
49.512
Polarizability
18.820238
Polar Surface Area
68.01
Rotatable Bonds
3
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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