Molecule

ID:26689

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂S
Molecular Mass
246.37112
Exact Mass
246.11906959
Charge
0
InChI
InChI=1S/C14H18N2S/c1-3-4-5-11-6-8-12(9-7-11)13-10(2)17-14(15)16-13/h6-9H,3-5H2,1-2H3,(H2,15,16)
InChIKey
OHFRQNABFFOQCB-UHFFFAOYSA-N
Canonic Smiles
CCCCc1ccc(cc1)c1nc(sc1C)N
Isomeric Smiles
n1c(c(sc1N)C)c1ccc(cc1)CCCC
Calculated Properties
JChem
Acid pKa
17.669687
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.96134
LogD (pH = 7.4)
5.0127277
Log P
5.0134263
Molar Refractivity
74.1048
Polarizability
29.256918
Polar Surface Area
38.91
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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