Molecule

ID:13141

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁NOS
Molecular Mass
287.41974
Exact Mass
287.1343853
Charge
0
InChI
InChI=1S/C17H21NOS/c1-19-16-7-3-14(4-8-16)11-12-18-13-15-5-9-17(20-2)10-6-15/h3-10,18H,11-13H2,1-2H3
InChIKey
OTIYKYJQMIKBKY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CCNCc1ccc(cc1)SC
Isomeric Smiles
c1(ccc(cc1)CCNCc1ccc(cc1)SC)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8109625
LogD (pH = 7.4)
1.6857976
Log P
4.015275
Molar Refractivity
87.8957
Polarizability
34.339436
Polar Surface Area
21.26
Rotatable Bonds
7
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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