Molecule

ID:79047

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₂S
Molecular Mass
225.3073
Exact Mass
225.08234973
Charge
0
InChI
InChI=1S/C11H15NO2S/c1-3-4-8-14-11(13)9-6-5-7-12-10(9)15-2/h5-7H,3-4,8H2,1-2H3
InChIKey
BIXXSBJVETWIOQ-UHFFFAOYSA-N
Canonic Smiles
CCCCOC(=O)c1cccnc1SC
Isomeric Smiles
n1c(c(ccc1)C(=O)OCCCC)SC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3054893
LogD (pH = 7.4)
3.3056223
Log P
3.305624
Molar Refractivity
62.8724
Polarizability
24.282768
Polar Surface Area
39.19
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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