Molecule

ID:13648

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrN
Molecular Mass
172.02254
Exact Mass
170.9683612
Charge
0
InChI
InChI=1S/C6H6BrN/c1-5-2-3-8-6(7)4-5/h2-4H,1H3
InChIKey
LSZMVESSGLHDJE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccnc(c1)Br
Isomeric Smiles
n1c(Br)cc(cc1)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.2430248
LogD (pH = 7.4)
2.2432663
Log P
2.2432694
Molar Refractivity
37.4073
Polarizability
14.066959
Polar Surface Area
12.89
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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