Molecule

ID:78622

General Information
Structure
MolImage
Molecular Formula
C₉H₉Br₂NO
Molecular Mass
306.98186
Exact Mass
304.90508791
Charge
0
InChI
InChI=1S/C9H9Br2NO/c1-6(10)9(13)12-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,13)
InChIKey
FJXNJUQSLIKVOC-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)C)Nc1ccc(cc1)Br
Isomeric Smiles
N(c1ccc(cc1)Br)C(=O)C(Br)C
Calculated Properties
JChem
Acid pKa
13.488655
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2713122
LogD (pH = 7.4)
3.2713118
Log P
3.2713122
Molar Refractivity
60.7744
Polarizability
22.812738
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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