Molecule

ID:38328

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉BrN₂O
Molecular Mass
347.24956
Exact Mass
346.06807524
Charge
0
InChI
InChI=1S/C17H19BrN2O/c18-15-6-7-17(21)16(12-15)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12,21H,8-11,13H2
InChIKey
LVNDXAIWQWQVBR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N1CCN(CC1)Cc1ccccc1)O
Isomeric Smiles
c1(c(cc(cc1)Br)N1CCN(CC1)Cc1ccccc1)O
Calculated Properties
JChem
Acid pKa
9.741355
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8936683
LogD (pH = 7.4)
3.6091375
Log P
4.1180696
Molar Refractivity
90.753
Polarizability
34.355957
Polar Surface Area
26.71
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
References
Bioactivity
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