Molecule

ID:60786

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅BrN₂O₂
Molecular Mass
323.1851
Exact Mass
322.03168973
Charge
0
InChI
InChI=1S/C14H15BrN2O2/c15-9-6-7-12-11(8-9)13(18)17(14(19)16-12)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,16,19)
InChIKey
ZRNVIHGRMZKKIT-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(=O)n(c(=O)[nH]2)C1CCCCC1
Isomeric Smiles
n1(c(=O)c2c([nH]c1=O)ccc(c2)Br)C1CCCCC1
Calculated Properties
JChem
Acid pKa
11.391162
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.1886463
LogD (pH = 7.4)
4.188605
Log P
4.188647
Molar Refractivity
77.3098
Polarizability
28.651333
Polar Surface Area
49.41
Rotatable Bonds
1
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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