Molecule

ID:58491

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁NO₃S
Molecular Mass
283.38644
Exact Mass
283.12421454
Charge
0
InChI
InChI=1S/C14H21NO3S/c1-19-12(18)15-14-5-9-2-10(6-14)4-13(3-9,8-14)7-11(16)17/h9-10H,2-8H2,1H3,(H,15,18)(H,16,17)
InChIKey
JQOPKTCDTCLMEC-UHFFFAOYSA-N
Canonic Smiles
CSC(=O)NC12CC3CC(C1)CC(C2)(C3)CC(=O)O
Isomeric Smiles
C1C2CC3(CC1CC(C3)(C2)NC(=O)SC)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.4157133
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9659859
LogD (pH = 7.4)
-0.7927506
Log P
2.0830889
Molar Refractivity
73.6402
Polarizability
29.190868
Polar Surface Area
66.4
Rotatable Bonds
4
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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