Molecule

ID:68221

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO
Molecular Mass
238.08062
Exact Mass
236.97892588
Charge
0
InChI
InChI=1S/C10H8BrNO/c1-12-5-4-7-6-8(11)2-3-9(7)10(12)13/h2-6H,1H3
InChIKey
XWALISSRSGMCSU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)ccn(c2=O)C
Isomeric Smiles
c1(=O)n(ccc2cc(ccc12)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.3166585
LogD (pH = 7.4)
2.3166585
Log P
2.3166585
Molar Refractivity
55.9553
Polarizability
20.588678
Polar Surface Area
20.31
Rotatable Bonds
0
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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