Molecule
ID:77327
General Information
Molecular Formula
C₂₁H₁₈N₂O₄S
Molecular Mass
394.44362
Exact Mass
394.09872807
Charge
0
InChI
InChI=1S/C21H18N2O4S/c24-20(25)19(9-13-11-28-12-22-13)23-21(26)27-10-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,11-12,18-19H,9-10H2,(H,23,26)(H,24,25)/t19-/m1/s1
InChIKey
LSBAZFASKHLHKB-LJQANCHMSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)Cc1cscn1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
s1cc(C[C@H](C(=O)O)NC(=O)OCC2c3c(cccc3)c3c2cccc3)nc1
Calculated Properties
JChem
Acid pKa
3.8998425
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7458863
LogD (pH = 7.4)
0.1568165
Log P
3.2446673
Molar Refractivity
103.8267
Polarizability
41.368988
Polar Surface Area
88.52
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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