Molecule

ID:66508

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrN₂O₂S
Molecular Mass
279.15414
Exact Mass
277.9724606
Charge
0
InChI
InChI=1S/C8H11BrN2O2S/c1-8(2,3)13-7(12)11-6-10-4-5(9)14-6/h4H,1-3H3,(H,10,11,12)
InChIKey
OIBKBVFFZYCBAQ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ncc(s1)Br)OC(C)(C)C
Isomeric Smiles
s1c(ncc1Br)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.087655
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1619933
LogD (pH = 7.4)
3.16199
Log P
3.1619983
Molar Refractivity
57.8146
Polarizability
22.327232
Polar Surface Area
51.22
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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