Molecule

ID:66524

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrN₂O₄S
Molecular Mass
337.19022
Exact Mass
335.97793991
Charge
0
InChI
InChI=1S/C10H13BrN2O4S/c1-10(2,3)17-9(15)13-8-12-5(6(11)18-8)7(14)16-4/h1-4H3,(H,12,13,15)
InChIKey
BUOGHUPVVLMNNM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(sc1Br)NC(=O)OC(C)(C)C
Isomeric Smiles
s1c(nc(c1Br)C(=O)OC)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.052233
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.3513255
LogD (pH = 7.4)
3.3513165
Log P
3.3513258
Molar Refractivity
69.4679
Polarizability
26.894129
Polar Surface Area
77.52
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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