Molecule

ID:83154

General Information
Structure
Molecular Formula
C₈H₈BrNO
Molecular Mass
214.05922
Exact Mass
212.97892588
Charge
0
InChI
InChI=1S/C8H8BrNO/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H,6H2
InChIKey
CPIZBNJPBHXWFN-UHFFFAOYSA-N
Canonic Smiles
BrC/C(=N\O)/c1ccccc1
Isomeric Smiles
N(=C(\c1ccccc1)/CBr)/O
Calculated Properties
JChem
Acid pKa
6.9345303
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2475274
LogD (pH = 7.4)
1.6751571
Log P
2.2632122
Molar Refractivity
48.0192
Polarizability
18.139702
Polar Surface Area
32.59
Rotatable Bonds
2
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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