Molecule

ID:24906

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrN₂O₂
Molecular Mass
233.06256
Exact Mass
231.98473954
Charge
0
InChI
InChI=1S/C7H9BrN2O2/c1-5-6(8)4-10(9-5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKey
WNHCDPIIPNWRLY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1cc(c(n1)C)Br
Isomeric Smiles
n1n(cc(c1C)Br)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1541703
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4326866
LogD (pH = 7.4)
-2.4564981
Log P
0.6153111
Molar Refractivity
57.9597
Polarizability
18.010717
Polar Surface Area
55.12
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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