Molecule

ID:78101

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃Br₂NO₂
Molecular Mass
375.05582
Exact Mass
372.93130266
Charge
0
InChI
InChI=1S/C13H13Br2NO2/c1-13(2,3)18-12(17)16-7-9(15)11-8(14)5-4-6-10(11)16/h4-7H,1-3H3
InChIKey
WOKVBYGNVGDARB-UHFFFAOYSA-N
Canonic Smiles
O=C(n1cc(c2c1cccc2Br)Br)OC(C)(C)C
Isomeric Smiles
n1(c2cccc(c2c(c1)Br)Br)C(=O)OC(C)(C)C
Calculated Properties
JChem
Log P
4.602573
Molar Refractivity
77.0896
Polarizability
31.130995
Polar Surface Area
31.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.602573
LogD (pH = 7.4)
4.602573
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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