Molecule

ID:33005

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrN₂O₂
Molecular Mass
285.13712
Exact Mass
284.01603967
Charge
0
InChI
InChI=1S/C11H13BrN2O2/c1-11(2,3)10(16)14-8-4-7(6-15)5-13-9(8)12/h4-6H,1-3H3,(H,14,16)
InChIKey
GNGDIUMPJFTUSP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc(c(c1)NC(=O)C(C)(C)C)Br
Isomeric Smiles
c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)C=O
Calculated Properties
JChem
Acid pKa
11.607302
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4795964
LogD (pH = 7.4)
2.4795716
Log P
2.479597
Molar Refractivity
67.5155
Polarizability
24.675303
Polar Surface Area
59.06
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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