Molecule

ID:30746

General Information
Structure
Molecular Formula
C₈H₁₁NOS
Molecular Mass
169.24404
Exact Mass
169.05613498
Charge
0
InChI
InChI=1S/C8H11NOS/c1-9(2)4-7-3-8(5-10)11-6-7/h3,5-6H,4H2,1-2H3
InChIKey
YTFYNRSMSLXOQO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1scc(c1)CN(C)C
Isomeric Smiles
c1(cc(sc1)C=O)CN(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.16738127
LogD (pH = 7.4)
1.3254026
Log P
1.5400263
Molar Refractivity
48.0746
Polarizability
17.939228
Polar Surface Area
20.31
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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