Molecule

ID:26475

General Information
Structure
Molecular Formula
C₁₈H₂₃NO₂S
Molecular Mass
317.44572
Exact Mass
317.14494998
Charge
0
InChI
InChI=1S/C18H23NO2S/c1-4-6-7-13-8-10-14(11-9-13)15-12(3)22-17(19)16(15)18(20)21-5-2/h8-11H,4-7,19H2,1-3H3
InChIKey
WSJQPBAXQDSRKH-UHFFFAOYSA-N
Canonic Smiles
CCCCc1ccc(cc1)c1c(C)sc(c1C(=O)OCC)N
Isomeric Smiles
c1(c(sc(c1c1ccc(cc1)CCCC)C)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
18.509138
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.241256
LogD (pH = 7.4)
6.241256
Log P
6.241256
Molar Refractivity
92.8347
Polarizability
36.393757
Polar Surface Area
52.32
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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