Molecule

ID:116928

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrN₂
Molecular Mass
281.19148
Exact Mass
280.05751055
Charge
0
InChI
InChI=1S/C13H17BrN2/c14-11-3-1-2-10(8-11)13-9-16(7-6-15-13)12-4-5-12/h1-3,8,12-13,15H,4-7,9H2
InChIKey
FEJXCZBOTAVTHF-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)C1NCCN(C1)C1CC1
Isomeric Smiles
N1(C2CC2)CC(NCC1)c1cc(Br)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.121625215
LogD (pH = 7.4)
1.5621613
Log P
2.6727984
Molar Refractivity
69.8603
Polarizability
27.498964
Polar Surface Area
15.27
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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