Molecule

ID:86125

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)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3
InChIKey
NGXVMFCGYYHEGC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cc(c1N)Br
Isomeric Smiles
O=C(c1c(c(cc(c1)Br)Br)N)OC
Calculated Properties
JChem
Acid pKa
16.741299
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3352952
LogD (pH = 7.4)
3.3353019
Log P
3.335302
Molar Refractivity
58.0293
Polarizability
21.90521
Polar Surface Area
52.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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