Molecule

ID:13412

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NS
Molecular Mass
181.2978
Exact Mass
181.09252049
Charge
0
InChI
InChI=1S/C10H15NS/c1-2-5-9(4-1)11-8-10-6-3-7-12-10/h3,6-7,9,11H,1-2,4-5,8H2
InChIKey
CRLHPNUFQXBBAO-UHFFFAOYSA-N
Canonic Smiles
C1CCC(C1)NCc1cccs1
Isomeric Smiles
c1cc(sc1)CNC1CCCC1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.38456902
LogD (pH = 7.4)
0.64824253
Log P
2.799178
Molar Refractivity
52.6091
Polarizability
20.824844
Polar Surface Area
12.03
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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