Molecule

ID:42254

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃BrN₂O₂
Molecular Mass
297.14782
Exact Mass
296.01603967
Charge
0
InChI
InChI=1S/C12H13BrN2O2/c1-8-11(6-7-16)12(17)15(14-8)10-4-2-9(13)3-5-10/h2-5,14,16H,6-7H2,1H3
InChIKey
HBMVCZMODFDTQR-UHFFFAOYSA-N
Canonic Smiles
OCCc1c(C)[nH]n(c1=O)c1ccc(cc1)Br
Isomeric Smiles
n1(c(=O)c(c([nH]1)C)CCO)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
8.015378
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4478264
LogD (pH = 7.4)
1.3610259
Log P
1.4490709
Molar Refractivity
80.6446
Polarizability
26.200232
Polar Surface Area
52.57
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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