Molecule

ID:117258

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃OS
Molecular Mass
171.22016
Exact Mass
171.04663292
Charge
0
InChI
InChI=1S/C6H9N3OS/c1-2-8-5(10)4-3-11-6(7)9-4/h3H,2H2,1H3,(H2,7,9)(H,8,10)
InChIKey
ZLCICGBDZSRXJW-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)c1csc(n1)N
Isomeric Smiles
c1(nc(sc1)N)C(=O)NCC
Calculated Properties
JChem
Acid pKa
14.718318
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.30423778
LogD (pH = 7.4)
0.304336
Log P
0.3043373
Molar Refractivity
43.7918
Polarizability
15.868069
Polar Surface Area
68.01
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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