Molecule

ID:42381

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃S
Molecular Mass
205.27944
Exact Mass
205.06736837
Charge
0
InChI
InChI=1S/C10H11N3S/c1-8-3-2-4-9(5-8)6-14-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKey
SNOLZXFLVLBGMX-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)CSc1n[nH]cn1
Isomeric Smiles
n1c(n[nH]c1)SCc1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
9.087762
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.031913
LogD (pH = 7.4)
3.0233881
Log P
3.0320299
Molar Refractivity
61.3274
Polarizability
22.529852
Polar Surface Area
41.57
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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