Molecule

ID:30454

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃S₂
Molecular Mass
237.34444
Exact Mass
237.03943937
Charge
0
InChI
InChI=1S/C10H11N3S2/c1-7-4-2-3-5-8(7)6-14-10-12-9(11)15-13-10/h2-5H,6H2,1H3,(H2,11,12,13)
InChIKey
NKTFYVOUPMNLNC-UHFFFAOYSA-N
Canonic Smiles
Nc1snc(n1)SCc1ccccc1C
Isomeric Smiles
n1c(nsc1N)SCc1c(C)cccc1
Calculated Properties
JChem
Acid pKa
14.135464
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6294775
LogD (pH = 7.4)
3.6294882
Log P
3.6294885
Molar Refractivity
67.6613
Polarizability
24.65684
Polar Surface Area
51.8
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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