Molecule

ID:8496

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrN
Molecular Mass
172.02254
Exact Mass
170.9683612
Charge
0
InChI
InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
InChIKey
DHYHYLGCQVVLOQ-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)Br
Isomeric Smiles
Brc1cc(N)ccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9078891
LogD (pH = 7.4)
1.9130069
Log P
1.9130725
Molar Refractivity
38.3812
Polarizability
14.263923
Polar Surface Area
26.02
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
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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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