Molecule
ID:53125
General Information
Molecular Formula
C₁₄H₁₀BrN
Molecular Mass
272.1399
Exact Mass
270.99966133
Charge
0
InChI
InChI=1S/C14H10BrN/c15-12-7-6-11-8-13(16-14(11)9-12)10-4-2-1-3-5-10/h1-9,16H
InChIKey
OEGOKUSDZLQDQW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)[nH]c(c2)c1ccccc1
Isomeric Smiles
[nH]1c(cc2ccc(cc12)Br)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.824263
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
4.407987
LogD (pH = 7.4)
4.407987
Log P
4.407987
Molar Refractivity
69.781
Polarizability
29.11588
Polar Surface Area
15.79
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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