Molecule

ID:30284

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃S
Molecular Mass
179.24216
Exact Mass
179.0517183
Charge
0
InChI
InChI=1S/C8H9N3S/c1-4-2-7-6(3-5(4)9)11-8(10)12-7/h2-3H,9H2,1H3,(H2,10,11)
InChIKey
RIMRHYSSLBGHNL-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(n1)cc(c(c2)C)N
Isomeric Smiles
n1c(sc2c1cc(c(c2)C)N)N
Calculated Properties
JChem
Acid pKa
16.70726
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.97016346
LogD (pH = 7.4)
1.6295128
Log P
1.6532912
Molar Refractivity
51.044
Polarizability
19.635937
Polar Surface Area
64.93
Rotatable Bonds
0
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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