Molecule

ID:81211

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrN₂O₂
Molecular Mass
233.06256
Exact Mass
231.98473954
Charge
0
InChI
InChI=1S/C7H9BrN2O2/c1-5-4-6(10-12-5)9-7(11)2-3-8/h4H,2-3H2,1H3,(H,9,10,11)
InChIKey
UEIYCKANAJVWSC-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(no1)NC(=O)CCBr
Isomeric Smiles
n1c(cc(o1)C)NC(=O)CCBr
Calculated Properties
JChem
Acid pKa
11.247218
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3293712
LogD (pH = 7.4)
1.3293136
Log P
1.3293723
Molar Refractivity
50.2623
Polarizability
17.799213
Polar Surface Area
55.13
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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