Molecule

ID:6926

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO₂
Molecular Mass
242.06932
Exact Mass
240.9738405
Charge
0
InChI
InChI=1S/C9H8BrNO2/c1-13-8-5-6(2-3-11)4-7(10)9(8)12/h4-5,12H,2H2,1H3
InChIKey
VMARCRAWRNPBBQ-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(OC)c(c(c1)Br)O
Isomeric Smiles
c1(c(cc(cc1Br)CC#N)OC)O
Calculated Properties
JChem
Acid pKa
8.613064
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9761269
LogD (pH = 7.4)
1.9508502
Log P
1.976459
Molar Refractivity
52.4118
Polarizability
19.893213
Polar Surface Area
53.25
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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