Molecule

ID:113970

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₂
Molecular Mass
230.05862
Exact Mass
228.9738405
Charge
0
InChI
InChI=1S/C8H8BrNO2/c1-4-6(8(11)12)3-10-5(2)7(4)9/h3H,1-2H3,(H,11,12)
InChIKey
QQGXFWWAZULHIZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(c(c1C)Br)C
Isomeric Smiles
c1(c(c(c(nc1)C)Br)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.025504
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.006762934
LogD (pH = 7.4)
-1.4175645
Log P
0.42440256
Molar Refractivity
48.4128
Polarizability
18.270449
Polar Surface Area
50.19
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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