Molecule

ID:51285

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉NS
Molecular Mass
281.41516
Exact Mass
281.12382061
Charge
0
InChI
InChI=1S/C18H19NS/c1-2-6-14(7-3-1)15-10-12-18(13-11-15)19-16-8-4-5-9-17(16)20-18/h1-9,15,19H,10-13H2
InChIKey
PRHSHSBELQVCKN-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)C1CCC2(CC1)Nc1c(S2)cccc1
Isomeric Smiles
C12(Nc3c(S1)cccc3)CCC(CC2)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.034216
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.8542414
LogD (pH = 7.4)
4.854488
Log P
4.8544908
Molar Refractivity
88.2429
Polarizability
33.678215
Polar Surface Area
12.03
Rotatable Bonds
1
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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