Molecule
ID:50991
General Information
Molecular Formula
C₈H₁₃NOS
Molecular Mass
171.25992
Exact Mass
171.07178504
Charge
0
InChI
InChI=1S/C8H13NOS/c10-7-6-11-8(9-7)4-2-1-3-5-8/h1-6H2,(H,9,10)
InChIKey
MHTZRDHAPSMSNK-UHFFFAOYSA-N
Canonic Smiles
O=C1CSC2(N1)CCCCC2
Isomeric Smiles
N1C2(SCC1=O)CCCCC2
Calculated Properties
JChem
Acid pKa
11.82798
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.1663889
LogD (pH = 7.4)
1.1663747
Log P
1.1663891
Molar Refractivity
46.4314
Polarizability
18.29262
Polar Surface Area
29.1
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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