Molecule
ID:122124
General Information
Molecular Formula
C₂₁H₂₂N₂O₅S
Molecular Mass
414.47478
Exact Mass
414.12494281
Charge
0
InChI
InChI=1S/C21H22N2O5S/c1-27-17-9-8-14(12-18(17)28-2)10-11-22-16(13-19(24)25)20(26)23(21(22)29)15-6-4-3-5-7-15/h3-9,12,16H,10-11,13H2,1-2H3,(H,24,25)
InChIKey
SKDRDVSMHLYULD-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CCN2C(CC(=O)O)C(=O)N(C2=S)c2ccccc2)ccc1OC
Isomeric Smiles
N1(C(=S)N(C(C1=O)CC(=O)O)CCc1cc(c(cc1)OC)OC)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.011082
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.670859
LogD (pH = 7.4)
0.01702457
Log P
3.1697037
Molar Refractivity
111.4313
Polarizability
43.4192
Polar Surface Area
79.31
Rotatable Bonds
8
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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