Molecule

ID:82158

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇BrN₂
Molecular Mass
247.09068
Exact Mass
245.97926023
Charge
0
InChI
InChI=1S/C11H7BrN2/c12-6-11(10(7-13)8-14)9-4-2-1-3-5-9/h1-5H,6H2
InChIKey
BPAMXRJMUZGKJQ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=C(C#N)C#N)c1ccccc1
Isomeric Smiles
N#CC(=C(c1ccccc1)CBr)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.731271
LogD (pH = 7.4)
2.731271
Log P
2.731271
Molar Refractivity
59.184
Polarizability
21.722424
Polar Surface Area
47.58
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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