Molecule

ID:14717

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NOS
Molecular Mass
271.37728
Exact Mass
271.10308517
Charge
0
InChI
InChI=1S/C16H17NOS/c1-10-4-5-13-12(9-10)16-11(6-7-18-16)15(17-13)14-3-2-8-19-14/h2-5,8-9,11,15-17H,6-7H2,1H3
InChIKey
IHRUTULGRMGZGQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)C1OCCC1C(N2)c1cccs1
Isomeric Smiles
C12C(c3c(NC1c1cccs1)ccc(c3)C)OCC2
Calculated Properties
JChem
Acid pKa
17.98191
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4854639
LogD (pH = 7.4)
3.4863253
Log P
3.4863362
Molar Refractivity
79.2842
Polarizability
29.909437
Polar Surface Area
21.26
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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