Molecule

ID:37775

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO₄S₂
Molecular Mass
368.26716
Exact Mass
366.95476193
Charge
0
InChI
InChI=1S/C11H14BrNO4S2/c12-9-1-2-11(18-9)19(16,17)13-5-3-8(4-6-13)7-10(14)15/h1-2,8H,3-7H2,(H,14,15)
InChIKey
MJUFRCDMIWICGN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CCN(CC1)S(=O)(=O)c1ccc(s1)Br
Isomeric Smiles
C1N(CCC(C1)CC(=O)O)S(=O)(=O)c1sc(cc1)Br
Calculated Properties
JChem
Acid pKa
3.5938122
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.2682011
LogD (pH = 7.4)
-1.1756614
Log P
2.1695273
Molar Refractivity
74.0147
Polarizability
30.141184
Polar Surface Area
74.68
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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