Molecule

ID:67263

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrN
Molecular Mass
172.02254
Exact Mass
170.9683612
Charge
0
InChI
InChI=1S/C6H6BrN/c1-5-4-8-3-2-6(5)7/h2-4H,1H3
InChIKey
GYUAOSJIGMDMNJ-UHFFFAOYSA-N
Canonic Smiles
Cc1cnccc1Br
Isomeric Smiles
c1c(c(ccn1)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.9958214
LogD (pH = 7.4)
2.037187
Log P
2.0377474
Molar Refractivity
36.5651
Polarizability
14.01696
Polar Surface Area
12.89
Rotatable Bonds
0
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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