Molecule

ID:77421

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₆N₂O₅S
Molecular Mass
394.48514
Exact Mass
394.15624294
Charge
0
InChI
InChI=1S/C19H26N2O5S/c1-14-5-6-16(27(25,26)21-9-3-2-4-10-21)13-17(14)18(22)20-11-7-15(8-12-20)19(23)24/h5-6,13,15H,2-4,7-12H2,1H3,(H,23,24)
InChIKey
FBBZMAYASDKWSC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(ccc1C)S(=O)(=O)N1CCCCC1)N1CCC(CC1)C(=O)O
Isomeric Smiles
S(=O)(=O)(c1ccc(c(c1)C(=O)N1CCC(C(=O)O)CC1)C)N1CCCCC1
Calculated Properties
JChem
Acid pKa
3.5376449
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.19409774
LogD (pH = 7.4)
-1.602331
Log P
1.7615193
Molar Refractivity
102.4462
Polarizability
39.590862
Polar Surface Area
94.99
Rotatable Bonds
3
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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