Molecule

ID:42667

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₄S
Molecular Mass
305.3489
Exact Mass
305.07217897
Charge
0
InChI
InChI=1S/C15H15NO4S/c17-14(18)9-12(13-7-4-8-21-13)16-15(19)20-10-11-5-2-1-3-6-11/h1-8,12H,9-10H2,(H,16,19)(H,17,18)
InChIKey
PLONHMGDZHACPU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1cccs1)NC(=O)OCc1ccccc1
Isomeric Smiles
C(=O)(NC(CC(=O)O)c1sccc1)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.5112104
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9193048
LogD (pH = 7.4)
0.14937535
Log P
2.9492695
Molar Refractivity
77.5555
Polarizability
30.246426
Polar Surface Area
75.63
Rotatable Bonds
7
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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