Molecule

ID:44620

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₇BrN₂O₆S
Molecular Mass
443.35368
Exact Mass
442.07731959
Charge
0
InChI
InChI=1S/C15H27BrN2O6S/c1-5-23-13(19)12-7-6-9-17(11-12)25(21,22)18(10-8-16)14(20)24-15(2,3)4/h12H,5-11H2,1-4H3
InChIKey
FNHJLBDFJKVOOH-UHFFFAOYSA-N
Canonic Smiles
BrCCN(S(=O)(=O)N1CCCC(C1)C(=O)OCC)C(=O)OC(C)(C)C
Isomeric Smiles
S(=O)(=O)(N(C(=O)OC(C)(C)C)CCBr)N1CC(C(=O)OCC)CCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.9232886
LogD (pH = 7.4)
1.9232886
Log P
1.9232886
Molar Refractivity
96.5992
Polarizability
38.964424
Polar Surface Area
93.22
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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