Molecule

ID:34751

General Information
Structure
Molecular Formula
C₇H₁₁NS
Molecular Mass
141.23394
Exact Mass
141.06122036
Charge
0
InChI
InChI=1S/C7H11NS/c1-2-6(8)7-4-3-5-9-7/h3-6H,2,8H2,1H3
InChIKey
MKSQLXYFWYXTSM-UHFFFAOYSA-N
Canonic Smiles
CCC(c1cccs1)N
Isomeric Smiles
c1(sccc1)C(N)CC
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.0035561
LogD (pH = 7.4)
0.13609813
Log P
1.9509931
Molar Refractivity
40.3641
Polarizability
16.025995
Polar Surface Area
26.02
Rotatable Bonds
2
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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