Molecule

ID:77757

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NOS
Molecular Mass
211.32378
Exact Mass
211.10308517
Charge
0
InChI
InChI=1S/C11H17NOS/c1-12-9-11(4-6-13-7-5-11)10-3-2-8-14-10/h2-3,8,12H,4-7,9H2,1H3
InChIKey
DBLNZQVTWSJQDY-UHFFFAOYSA-N
Canonic Smiles
CNCC1(CCOCC1)c1cccs1
Isomeric Smiles
O1CCC(c2cccs2)(CC1)CNC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5684469
LogD (pH = 7.4)
-0.9133966
Log P
1.6535946
Molar Refractivity
59.3699
Polarizability
23.276
Polar Surface Area
21.26
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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