Molecule

ID:76012

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrN₂
Molecular Mass
241.12762
Exact Mass
240.02621043
Charge
0
InChI
InChI=1S/C10H13BrN2/c11-8-9-4-3-5-10(12-9)13-6-1-2-7-13/h3-5H,1-2,6-8H2
InChIKey
UFXKRINLXMWRES-UHFFFAOYSA-N
Canonic Smiles
BrCc1cccc(n1)N1CCCC1
Isomeric Smiles
n1c(cccc1N1CCCC1)CBr
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3650491
LogD (pH = 7.4)
2.7111819
Log P
2.7180815
Molar Refractivity
58.5124
Polarizability
21.721172
Polar Surface Area
16.13
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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