Molecule

ID:41765

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃S
Molecular Mass
279.35468
Exact Mass
279.09291441
Charge
0
InChI
InChI=1S/C14H17NO3S/c1-3-18-14(17)12-9-13(16)15(10(12)2)7-6-11-5-4-8-19-11/h4-5,8H,3,6-7,9H2,1-2H3
InChIKey
MFWSBLRTLDPUTL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=C(C)N(C(=O)C1)CCc1cccs1
Isomeric Smiles
C1(=C(N(C(=O)C1)CCc1sccc1)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.695636
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8254874
LogD (pH = 7.4)
1.8252704
Log P
1.8254901
Molar Refractivity
74.9516
Polarizability
28.433218
Polar Surface Area
46.61
Rotatable Bonds
6
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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