Molecule

ID:34906

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrN₂O₂S
Molecular Mass
293.18072
Exact Mass
291.98811067
Charge
0
InChI
InChI=1S/C9H13BrN2O2S/c1-9(2,3)14-8(13)12-7-11-6(4-10)5-15-7/h5H,4H2,1-3H3,(H,11,12,13)
InChIKey
KBGNMMALBRNKSH-UHFFFAOYSA-N
Canonic Smiles
BrCc1csc(n1)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(nc(cs1)CBr)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.110143
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0814433
LogD (pH = 7.4)
3.0814507
Log P
3.081459
Molar Refractivity
63.3601
Polarizability
23.995169
Polar Surface Area
51.22
Rotatable Bonds
4
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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