Molecule

ID:53465

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂BrN₃O₂
Molecular Mass
262.10378
Exact Mass
261.01128864
Charge
0
InChI
InChI=1S/C8H12BrN3O2/c1-8(2,3)14-7(13)12-6-10-4-5(9)11-6/h4H,1-3H3,(H2,10,11,12,13)
InChIKey
OVJMOFUYBOHUDB-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ncc([nH]1)Br)OC(C)(C)C
Isomeric Smiles
c1([nH]c(cn1)Br)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.604906
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8926307
LogD (pH = 7.4)
1.89577
Log P
1.919095
Molar Refractivity
56.1831
Polarizability
21.307402
Polar Surface Area
67.01
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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