Molecule

ID:39929

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₂O₂
Molecular Mass
245.07326
Exact Mass
243.98473954
Charge
0
InChI
InChI=1S/C8H9BrN2O2/c1-2-13-8(12)6-3-5(9)4-11-7(6)10/h3-4H,2H2,1H3,(H2,10,11)
InChIKey
QGADVECLXFPSOE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(Br)cnc1N
Isomeric Smiles
c1(c(ncc(c1)Br)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
18.678387
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2969663
LogD (pH = 7.4)
2.3001025
Log P
2.3001425
Molar Refractivity
53.3117
Polarizability
19.807947
Polar Surface Area
65.21
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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