Molecule

ID:76753

General Information
Structure
Molecular Formula
C₈H₉BrN₂O₂
Molecular Mass
245.07326
Exact Mass
243.98473954
Charge
0
InChI
InChI=1S/C8H9BrN2O2/c1-2-13-8(12)5-3-6(9)7(10)11-4-5/h3-4H,2H2,1H3,(H2,10,11)
InChIKey
WFPSELYOOKTXKC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(c(c1)Br)N
Isomeric Smiles
n1cc(cc(c1N)Br)C(=O)OCC
Calculated Properties
JChem
Acid pKa
19.009758
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6476294
LogD (pH = 7.4)
1.6501107
Log P
1.6501426
Molar Refractivity
53.3117
Polarizability
19.810879
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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