Molecule

ID:77638

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NOS
Molecular Mass
211.32378
Exact Mass
211.10308517
Charge
0
InChI
InChI=1S/C11H17NOS/c13-9-10-3-5-12(6-4-10)8-11-2-1-7-14-11/h1-2,7,10,13H,3-6,8-9H2
InChIKey
KAZWOHUGLHRSDG-UHFFFAOYSA-N
Canonic Smiles
OCC1CCN(CC1)Cc1cccs1
Isomeric Smiles
s1cccc1CN1CCC(CC1)CO
Calculated Properties
JChem
Acid pKa
15.467189
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5351571
LogD (pH = 7.4)
0.106462196
Log P
1.6061842
Molar Refractivity
60.0329
Polarizability
23.283056
Polar Surface Area
23.47
Rotatable Bonds
3
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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