Molecule

ID:44718

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrNO
Molecular Mass
202.04852
Exact Mass
200.97892588
Charge
0
InChI
InChI=1S/C7H8BrNO/c8-6-1-2-7(9)5(3-6)4-10/h1-3,10H,4,9H2
InChIKey
GDCWZYRWKSOYGQ-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(Br)ccc1N
Isomeric Smiles
c1(c(ccc(c1)Br)N)CO
Calculated Properties
JChem
Acid pKa
14.893385
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.14464
LogD (pH = 7.4)
1.145709
Log P
1.1457227
Molar Refractivity
45.1971
Polarizability
16.77018
Polar Surface Area
46.25
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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