Molecule

ID:45037

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrNO
Molecular Mass
202.04852
Exact Mass
200.97892588
Charge
0
InChI
InChI=1S/C7H8BrNO/c1-5(10)6-3-2-4-7(8)9-6/h2-5,10H,1H3
InChIKey
WOLKOZYBCJFJCM-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(n1)C(O)C
Isomeric Smiles
n1c(C(O)C)cccc1Br
Calculated Properties
JChem
Acid pKa
14.055641
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6127225
LogD (pH = 7.4)
1.6127342
Log P
1.6127344
Molar Refractivity
43.1537
Polarizability
16.645548
Polar Surface Area
33.12
Rotatable Bonds
1
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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