Molecule

ID:52814

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO₂
Molecular Mass
254.08002
Exact Mass
252.9738405
Charge
0
InChI
InChI=1S/C10H8BrNO2/c1-14-8-3-2-6(11)10-9(8)7(13)4-5-12-10/h2-5H,1H3,(H,12,13)
InChIKey
AJYLXPGUZHOYLF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1c(O)ccn2)Br
Isomeric Smiles
c1cc(c2c(c1OC)c(ccn2)O)Br
Calculated Properties
JChem
Acid pKa
10.668055
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4382334
LogD (pH = 7.4)
2.438184
Log P
2.4384165
Molar Refractivity
56.0462
Polarizability
22.821741
Polar Surface Area
42.35
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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