Molecule
ID:40913
General Information
Molecular Formula
C₁₁H₁₀BrN
Molecular Mass
236.1078
Exact Mass
234.99966133
Charge
0
InChI
InChI=1S/C11H10BrN/c1-9-8-10(12)4-5-11(9)13-6-2-3-7-13/h2-8H,1H3
InChIKey
BCQFVLPFCPDFFG-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C)n1cccc1
Isomeric Smiles
n1(c2c(cc(cc2)Br)C)cccc1
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.8208
LogD (pH = 7.4)
3.8208
Log P
3.8208
Molar Refractivity
68.4744
Polarizability
22.742952
Polar Surface Area
4.93
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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