Molecule

ID:113451

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₅S
Molecular Mass
321.3483
Exact Mass
321.06709359
Charge
0
InChI
InChI=1S/C15H15NO5S/c1-21-11-6-4-10(5-7-11)9-12-14(19)16(15(20)22-12)8-2-3-13(17)18/h4-7,9H,2-3,8H2,1H3,(H,17,18)/b12-9-
InChIKey
KBOXSNWRHOXKOS-XFXZXTDPSA-N
Canonic Smiles
COc1ccc(cc1)/C=C/1\SC(=O)N(C1=O)CCCC(=O)O
Isomeric Smiles
N1(C(=O)S/C(=C\c2ccc(cc2)OC)/C1=O)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7492416
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.16839026
LogD (pH = 7.4)
-1.3653384
Log P
1.919621
Molar Refractivity
83.1199
Polarizability
31.651945
Polar Surface Area
83.91
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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