Molecule

ID:48657

General Information
Structure
Molecular Formula
C₁₆H₁₈BrN₃
Molecular Mass
332.23822
Exact Mass
331.06840959
Charge
0
InChI
InChI=1S/C16H18BrN3/c17-15-6-7-16(18-12-15)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKey
VCXZROURKJEYTB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
N1(c2ncc(cc2)Br)CCN(Cc2ccccc2)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5491635
LogD (pH = 7.4)
3.275421
Log P
3.7984202
Molar Refractivity
86.9287
Polarizability
32.853603
Polar Surface Area
19.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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