Molecule

ID:43146

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆BrNO₂
Molecular Mass
264.07484
Exact Mass
262.95819044
Charge
0
InChI
InChI=1S/C11H6BrNO2/c12-8-1-2-10-7(5-8)6-11(15-10)9(14)3-4-13/h1-2,5-6H,3H2
InChIKey
NQWCBYYXSVRBQC-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1cc2c(o1)ccc(c2)Br
Isomeric Smiles
c1(oc2c(c1)cc(cc2)Br)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
6.8915544
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3116841
LogD (pH = 7.4)
1.7045285
Log P
2.3289478
Molar Refractivity
58.1256
Polarizability
22.931675
Polar Surface Area
54.0
Rotatable Bonds
2
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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