Molecule

ID:40943

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃BrN₂
Molecular Mass
277.15972
Exact Mass
276.02621043
Charge
0
InChI
InChI=1S/C13H13BrN2/c14-10-1-2-13-11(7-10)12(8-16-13)9-3-5-15-6-4-9/h1-3,7-8,15-16H,4-6H2
InChIKey
FCKKUEPMSPRIAO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(c[nH]2)C1=CCNCC1
Isomeric Smiles
c1(c2c([nH]c1)ccc(c2)Br)C1=CCNCC1
Calculated Properties
JChem
Acid pKa
16.145071
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.34509167
LogD (pH = 7.4)
0.7106239
Log P
2.8348866
Molar Refractivity
70.8843
Polarizability
28.016817
Polar Surface Area
27.82
Rotatable Bonds
1
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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