Molecule

ID:51994

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₂S
Molecular Mass
173.23274
Exact Mass
173.0510496
Charge
0
InChI
InChI=1S/C7H11NO2S/c1-5(2)6(8-4-11)7(9)10-3/h5-6H,1-3H3/t6-/m0/s1
InChIKey
MFTMQIVHQZBFTC-LURJTMIESA-N
Canonic Smiles
COC(=O)[C@H](C(C)C)N=C=S
Isomeric Smiles
CC([C@H](N=C=S)C(=O)OC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.149787
LogD (pH = 7.4)
2.149787
Log P
2.149787
Molar Refractivity
45.6723
Polarizability
18.271118
Polar Surface Area
38.66
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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