Molecule

ID:89802

General Information
Structure
Molecular Formula
C₆H₅BrIN
Molecular Mass
297.91907
Exact Mass
296.86500917
Charge
0
InChI
InChI=1S/C6H5BrIN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
InChIKey
HHTYEQWCHQEJNV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)I)N
Isomeric Smiles
Nc1c(cc(cc1)Br)I
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8411353
LogD (pH = 7.4)
2.842006
Log P
2.842017
Molar Refractivity
51.7437
Polarizability
19.746355
Polar Surface Area
26.02
Rotatable Bonds
0
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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