Molecule

ID:23746

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO
Molecular Mass
212.04334
Exact Mass
210.96327582
Charge
0
InChI
InChI=1S/C8H6BrNO/c9-8-4-7(2-1-3-11)5-10-6-8/h4-6,11H,3H2
InChIKey
FWQZFIXVXRTDRP-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cncc(c1)Br
Isomeric Smiles
c1(cncc(c1)C#CCO)Br
Calculated Properties
JChem
Acid pKa
14.077125
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2304577
LogD (pH = 7.4)
1.2308155
Log P
1.2308203
Molar Refractivity
43.9717
Polarizability
17.337702
Polar Surface Area
33.12
Rotatable Bonds
2
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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