Molecule

ID:77330

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₉NO₄S
Molecular Mass
393.45556
Exact Mass
393.10347909
Charge
0
InChI
InChI=1S/C22H19NO4S/c24-21(25)20(11-14-9-10-28-13-14)23-22(26)27-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,13,19-20H,11-12H2,(H,23,26)(H,24,25)/t20-/m1/s1
InChIKey
LSBZJMRHROCYGY-HXUWFJFHSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)Cc1ccsc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
N([C@H](Cc1cscc1)C(=O)O)C(=O)OCC1c2c(cccc2)c2c1cccc2
Calculated Properties
JChem
Acid pKa
4.2163033
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1788173
LogD (pH = 7.4)
1.459788
Log P
4.482085
Molar Refractivity
106.3019
Polarizability
42.236645
Polar Surface Area
75.63
Rotatable Bonds
7
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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