Molecule

ID:117253

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃OS
Molecular Mass
197.25744
Exact Mass
197.06228299
Charge
0
InChI
InChI=1S/C8H11N3OS/c9-8-11-6(4-13-8)3-7(12)10-5-1-2-5/h4-5H,1-3H2,(H2,9,11)(H,10,12)
InChIKey
CRVIMXIGKVSDLV-UHFFFAOYSA-N
Canonic Smiles
O=C(Cc1csc(n1)N)NC1CC1
Isomeric Smiles
n1c(scc1CC(=O)NC1CC1)N
Calculated Properties
JChem
Acid pKa
14.917103
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.35135925
LogD (pH = 7.4)
0.39270416
Log P
0.39325926
Molar Refractivity
50.3058
Polarizability
18.992828
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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