Molecule

ID:29917

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrNO
Molecular Mass
202.04852
Exact Mass
200.97892588
Charge
0
InChI
InChI=1S/C7H8BrNO/c1-5-6(8)3-4-7(9-5)10-2/h3-4H,1-2H3
InChIKey
VWNXCCTWVAQAPL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(n1)C)Br
Isomeric Smiles
c1c(nc(c(c1)Br)C)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0923154
LogD (pH = 7.4)
2.0924804
Log P
2.0924826
Molar Refractivity
42.8921
Polarizability
16.589167
Polar Surface Area
22.12
Rotatable Bonds
1
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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