Molecule

ID:17800

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NOS
Molecular Mass
205.27614
Exact Mass
205.05613498
Charge
0
InChI
InChI=1S/C11H11NOS/c1-2-9(13-6-1)11-8-4-7-14-10(8)3-5-12-11/h1-2,4,6-7,11-12H,3,5H2
InChIKey
HQBCJPJCQGTFIX-UHFFFAOYSA-N
Canonic Smiles
c1coc(c1)C1NCCc2c1ccs2
Isomeric Smiles
c12C(c3ccco3)NCCc1scc2
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.5812953
LogD (pH = 7.4)
2.094952
Log P
2.3288515
Molar Refractivity
56.2896
Polarizability
21.671736
Polar Surface Area
25.17
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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