Molecule

ID:27828

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃S
Molecular Mass
205.27944
Exact Mass
205.06736837
Charge
0
InChI
InChI=1S/C10H11N3S/c1-7-5-3-4-6-8(7)9-11-12-10(14)13(9)2/h3-6H,1-2H3,(H,12,14)
InChIKey
FRSXXJAMKPUGFF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1c1nnc(n1C)S
Isomeric Smiles
n1(c(nnc1S)c1c(C)cccc1)C
Calculated Properties
JChem
Acid pKa
8.131231
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4326017
LogD (pH = 7.4)
2.3626919
Log P
2.433649
Molar Refractivity
71.7516
Polarizability
23.128107
Polar Surface Area
30.71
Rotatable Bonds
1
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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