Molecule
ID:51957
General Information
Molecular Formula
C₇H₁₁NO₂S
Molecular Mass
173.23274
Exact Mass
173.0510496
Charge
0
InChI
InChI=1S/C7H11NO2S/c1-2-10-7(9)4-3-5-8-6-11/h2-5H2,1H3
InChIKey
FAGABVVHWPYGBK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCCN=C=S
Isomeric Smiles
C(=O)(CCCN=C=S)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5760093
LogD (pH = 7.4)
1.5760093
Log P
1.5760093
Molar Refractivity
46.3858
Polarizability
18.270725
Polar Surface Area
38.66
Rotatable Bonds
6
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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