Molecule

ID:57352

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrN₂O₂
Molecular Mass
233.06256
Exact Mass
231.98473954
Charge
0
InChI
InChI=1S/C7H9BrN2O2/c1-12-7(11)2-3-10-5-6(8)4-9-10/h4-5H,2-3H2,1H3
InChIKey
HIBCHSRWJQMUTN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCn1cc(cn1)Br
Isomeric Smiles
n1cc(cn1CCC(=O)OC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0307254
LogD (pH = 7.4)
1.0307482
Log P
1.0307486
Molar Refractivity
58.1373
Polarizability
18.301453
Polar Surface Area
44.12
Rotatable Bonds
4
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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