Molecule

ID:64194

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrN₂O₃
Molecular Mass
277.11512
Exact Mass
276.01095429
Charge
0
InChI
InChI=1S/C9H13BrN2O3/c1-9(2,3)14-8(13)11-5-6-4-7(10)12-15-6/h4H,5H2,1-3H3,(H,11,13)
InChIKey
XKNWOSFDTIOWTB-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1onc(c1)Br
Isomeric Smiles
c1c(onc1Br)CNC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.24338
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8499327
LogD (pH = 7.4)
1.8499273
Log P
1.8499328
Molar Refractivity
59.1889
Polarizability
22.38616
Polar Surface Area
64.36
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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