Molecule

ID:44509

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₈BrN₃O₆S
Molecular Mass
506.41112
Exact Mass
505.08821863
Charge
0
InChI
InChI=1S/C19H28BrN3O6S/c1-19(2,3)29-18(25)23(10-9-20)30(26,27)22-13-11-21(12-14-22)17(24)28-15-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3
InChIKey
SZYUVMBYYLCPKK-UHFFFAOYSA-N
Canonic Smiles
BrCCN(S(=O)(=O)N1CCN(CC1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
Isomeric Smiles
S(=O)(=O)(N(C(=O)OC(C)(C)C)CCBr)N1CCN(C(=O)OCc2ccccc2)CC1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.6093466
LogD (pH = 7.4)
2.6093466
Log P
2.6093466
Molar Refractivity
115.4111
Polarizability
45.921093
Polar Surface Area
96.46
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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