Molecule
ID:57977
General Information
Molecular Formula
C₁₁H₆BrNO
Molecular Mass
248.07544
Exact Mass
246.96327582
Charge
0
InChI
InChI=1S/C11H6BrNO/c12-10-4-2-1-3-9(10)11-6-5-8(7-13)14-11/h1-6H
InChIKey
HQTHDRHNTTXCJD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(o1)c1ccccc1Br
Isomeric Smiles
c1(oc(cc1)C#N)c1c(cccc1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2255678
LogD (pH = 7.4)
3.2255678
Log P
3.2255678
Molar Refractivity
56.807
Polarizability
22.695807
Polar Surface Area
36.93
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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