Molecule

ID:26690

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂S
Molecular Mass
232.34454
Exact Mass
232.10341952
Charge
0
InChI
InChI=1S/C13H16N2S/c1-3-4-10-5-7-11(8-6-10)12-9(2)16-13(14)15-12/h5-8H,3-4H2,1-2H3,(H2,14,15)
InChIKey
FARHNGNYUDSWBE-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(cc1)c1nc(sc1C)N
Isomeric Smiles
n1c(c(sc1N)C)c1ccc(cc1)CCC
Calculated Properties
JChem
Acid pKa
17.669695
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.516771
LogD (pH = 7.4)
4.568159
Log P
4.5688577
Molar Refractivity
69.5038
Polarizability
27.410688
Polar Surface Area
38.91
Rotatable Bonds
3
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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