Molecule

ID:91210

General Information
Structure
MolImage
Molecular Formula
C₈H₇Br₂NO₂
Molecular Mass
308.95468
Exact Mass
306.88435247
Charge
0
InChI
InChI=1S/C8H7Br2NO2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,11H2,1H3
InChIKey
CEKVGQOFHYOXSE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)c(c(c1)Br)N
Isomeric Smiles
O=C(c1cc(c(c(c1)Br)N)Br)OC
Calculated Properties
JChem
Acid pKa
17.08746
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6852946
LogD (pH = 7.4)
2.685302
Log P
2.685302
Molar Refractivity
58.0293
Polarizability
21.907824
Polar Surface Area
52.32
Rotatable Bonds
2
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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