Molecule

ID:53002

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO
Molecular Mass
188.02194
Exact Mass
186.96327582
Charge
0
InChI
InChI=1S/C6H6BrNO/c7-4-2-1-3-5(9)6(4)8/h1-3,9H,8H2
InChIKey
JBNSVEGZVHJLMS-UHFFFAOYSA-N
Canonic Smiles
Nc1c(O)cccc1Br
Isomeric Smiles
c1(c(c(ccc1)Br)N)O
Calculated Properties
JChem
Acid pKa
9.716087
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.606771
LogD (pH = 7.4)
1.6073725
Log P
1.6095072
Molar Refractivity
40.3621
Polarizability
14.964157
Polar Surface Area
46.25
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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