Molecule

ID:44185

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃S₂
Molecular Mass
237.34444
Exact Mass
237.03943937
Charge
0
InChI
InChI=1S/C10H11N3S2/c1-7-3-2-4-8(5-7)6-14-10-13-12-9(11)15-10/h2-5H,6H2,1H3,(H2,11,12)
InChIKey
IGGNLNYRCDYOLB-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)CSc1nnc(s1)N
Isomeric Smiles
s1c(nnc1N)SCc1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
14.472951
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0501978
LogD (pH = 7.4)
3.0501995
Log P
3.0501997
Molar Refractivity
67.4981
Polarizability
24.656357
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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