Molecule

ID:113224

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉BrN₄
Molecular Mass
301.14136
Exact Mass
300.00105831
Charge
0
InChI
InChI=1S/C13H9BrN4/c14-12-4-2-10(3-5-12)13-11(8-16)9-18(17-13)7-1-6-15/h2-5,9H,1,7H2
InChIKey
WAJZTWSFZZDHLY-UHFFFAOYSA-N
Canonic Smiles
N#CCCn1cc(c(n1)c1ccc(cc1)Br)C#N
Isomeric Smiles
c1(c(nn(c1)CCC#N)c1ccc(cc1)Br)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8319566
LogD (pH = 7.4)
2.831975
Log P
2.8319752
Molar Refractivity
82.8333
Polarizability
28.005993
Polar Surface Area
65.4
Rotatable Bonds
3
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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