Molecule

ID:38652

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₁NO₄S
Molecular Mass
443.51424
Exact Mass
443.11912916
Charge
0
InChI
InChI=1S/C26H21NO4S/c28-25(29)23(13-16-15-32-24-12-6-5-7-17(16)24)27-26(30)31-14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,15,22-23H,13-14H2,(H,27,30)(H,28,29)/t23-/m1/s1
InChIKey
BQIZNDWONIMCGM-HSZRJFAPSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)Cc1csc2c1cccc2)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(cs2)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.38532
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.432524
LogD (pH = 7.4)
2.6783926
Log P
5.577668
Molar Refractivity
122.5362
Polarizability
49.766045
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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