Molecule
ID:38650
General Information
Molecular Formula
C₂₂H₁₉NO₄S
Molecular Mass
393.45556
Exact Mass
393.10347909
Charge
0
InChI
InChI=1S/C22H19NO4S/c24-21(25)20(12-14-6-5-11-28-14)23-22(26)27-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20H,12-13H2,(H,23,26)(H,24,25)/t20-/m1/s1
InChIKey
PXBMQFMUHRNKTG-HXUWFJFHSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)Cc1cccs1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@@H](Cc1cccs1)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.2070184
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3024793
LogD (pH = 7.4)
1.5858558
Log P
4.614525
Molar Refractivity
106.1964
Polarizability
42.238213
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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