Molecule

ID:131859

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉NO₄S
Molecular Mass
345.41276
Exact Mass
345.10347909
Charge
0
InChI
InChI=1S/C18H19NO4S/c20-17(21)16(13-24-12-15-9-5-2-6-10-15)19-18(22)23-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/m0/s1
InChIKey
ATPNWHGYKFXQNF-INIZCTEOSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CSCc1ccccc1)OCc1ccccc1
Isomeric Smiles
c1ccc(cc1)COC(=O)N[C@@H](CSCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8635023
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.999264
LogD (pH = 7.4)
0.4080911
Log P
3.6401558
Molar Refractivity
93.2164
Polarizability
36.44797
Polar Surface Area
75.63
Rotatable Bonds
9
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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