Molecule

ID:116929

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉BrN₂
Molecular Mass
331.25016
Exact Mass
330.07316062
Charge
0
InChI
InChI=1S/C17H19BrN2/c18-16-8-4-7-15(11-16)17-13-20(10-9-19-17)12-14-5-2-1-3-6-14/h1-8,11,17,19H,9-10,12-13H2
InChIKey
FTSDFNZLMWWGJX-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)C1NCCN(C1)Cc1ccccc1
Isomeric Smiles
N1(CC(NCC1)c1cc(Br)ccc1)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0956576
LogD (pH = 7.4)
2.7818136
Log P
3.9317071
Molar Refractivity
87.2617
Polarizability
34.099903
Polar Surface Area
15.27
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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