Molecule

ID:26495

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁NO₂S
Molecular Mass
315.42984
Exact Mass
315.12929992
Charge
0
InChI
InChI=1S/C18H21NO2S/c1-2-10-21-18(20)16-14-9-8-13(11-15(14)22-17(16)19)12-6-4-3-5-7-12/h3-7,13H,2,8-11,19H2,1H3
InChIKey
HKADFWPBULFOMU-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1c(N)sc2c1CCC(C2)c1ccccc1
Isomeric Smiles
c1(c(sc2c1CCC(C2)c1ccccc1)N)C(=O)OCCC
Calculated Properties
JChem
Acid pKa
18.56093
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.6290817
LogD (pH = 7.4)
5.6290817
Log P
5.6290817
Molar Refractivity
90.3859
Polarizability
34.223076
Polar Surface Area
52.32
Rotatable Bonds
5
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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