Molecule

ID:48647

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrN₂
Molecular Mass
241.12762
Exact Mass
240.02621043
Charge
0
InChI
InChI=1S/C10H13BrN2/c11-9-4-5-10(12-8-9)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2
InChIKey
AEDSMUUEBQNEAA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)N1CCCCC1
Isomeric Smiles
c1(N2CCCCC2)ncc(cc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0208893
LogD (pH = 7.4)
3.076434
Log P
3.0771935
Molar Refractivity
58.408
Polarizability
21.81845
Polar Surface Area
16.13
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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