Molecule

ID:26531

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂OS
Molecular Mass
274.38122
Exact Mass
274.11398421
Charge
0
InChI
InChI=1S/C15H18N2OS/c1-2-3-4-10-5-7-11(8-6-10)12-9-19-15(17)13(12)14(16)18/h5-9H,2-4,17H2,1H3,(H2,16,18)
InChIKey
BERAPGZGXIJFPZ-UHFFFAOYSA-N
Canonic Smiles
CCCCc1ccc(cc1)c1csc(c1C(=O)N)N
Isomeric Smiles
c1(c(csc1N)c1ccc(cc1)CCCC)C(=O)N
Calculated Properties
JChem
Acid pKa
15.524808
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.0857506
LogD (pH = 7.4)
4.085751
Log P
4.085751
Molar Refractivity
80.0829
Polarizability
31.193546
Polar Surface Area
69.11
Rotatable Bonds
5
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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