Molecule

ID:117261

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃OS
Molecular Mass
183.23086
Exact Mass
183.04663292
Charge
0
InChI
InChI=1S/C7H9N3OS/c8-7-10-5(3-12-7)6(11)9-4-1-2-4/h3-4H,1-2H2,(H2,8,10)(H,9,11)
InChIKey
GREWZVSADQDQQJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1csc(n1)N)NC1CC1
Isomeric Smiles
c1(nc(sc1)N)C(=O)NC1CC1
Calculated Properties
JChem
Acid pKa
14.8247595
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.41299456
LogD (pH = 7.4)
0.4130926
Log P
0.41309386
Molar Refractivity
46.2544
Polarizability
16.983637
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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