Molecule
ID:38911
General Information
Molecular Formula
C₂₆H₂₅NO₄S
Molecular Mass
447.546
Exact Mass
447.15042929
Charge
0
InChI
InChI=1S/C26H25NO4S/c28-25(29)24(14-15-32-17-18-8-2-1-3-9-18)27-26(30)31-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,27,30)(H,28,29)
InChIKey
ASWSJAABSXCHBY-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)CCSCc1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(C(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)CSCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.8494766
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6630147
LogD (pH = 7.4)
2.0784805
Log P
5.3174405
Molar Refractivity
126.3276
Polarizability
50.34579
Polar Surface Area
75.63
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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