Molecule

ID:53716

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrN₂O
Molecular Mass
267.12184
Exact Mass
266.00547498
Charge
0
InChI
InChI=1S/C11H11BrN2O/c1-14(2)11-7(6-15)10-8(12)4-3-5-9(10)13-11/h3-6,13H,1-2H3
InChIKey
ORKMDPOYPDKYCE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c([nH]c2c1c(Br)ccc2)N(C)C
Isomeric Smiles
c1(c([nH]c2c1c(Br)ccc2)N(C)C)C=O
Calculated Properties
JChem
Acid pKa
13.25971
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7504663
LogD (pH = 7.4)
2.7505956
Log P
2.7505977
Molar Refractivity
65.0332
Polarizability
24.966812
Polar Surface Area
36.1
Rotatable Bonds
2
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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