Molecule

ID:62082

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂BrN₃
Molecular Mass
312.24858
Exact Mass
311.09970972
Charge
0
InChI
InChI=1S/C14H22BrN3/c1-11(2)18-6-3-4-12(5-7-18)8-13-9-17-14(15)10-16-13/h9-12H,3-8H2,1-2H3
InChIKey
BGDSKTCHPQLOLN-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc(nc1)CC1CCCN(CC1)C(C)C
Isomeric Smiles
N1(CCC(Cc2ncc(nc2)Br)CCC1)C(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.92490375
LogD (pH = 7.4)
-0.030241672
Log P
2.5367248
Molar Refractivity
78.8705
Polarizability
30.451317
Polar Surface Area
29.02
Rotatable Bonds
3
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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