Molecule

ID:48669

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BrN₂
Molecular Mass
289.17042
Exact Mass
288.02621043
Charge
0
InChI
InChI=1S/C14H13BrN2/c15-12-7-8-14(16-10-12)17-9-3-5-11-4-1-2-6-13(11)17/h1-2,4,6-8,10H,3,5,9H2
InChIKey
RGXPFMDACLYSEN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)N1CCCc2c1cccc2
Isomeric Smiles
N1(c2ncc(cc2)Br)c2c(CCC1)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.2634077
LogD (pH = 7.4)
4.266799
Log P
4.2668424
Molar Refractivity
73.1309
Polarizability
27.583887
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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