Molecule

ID:16007

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉BrN₂O
Molecular Mass
359.26026
Exact Mass
358.06807524
Charge
0
InChI
InChI=1S/C18H19BrN2O/c19-17-6-7-18(16(12-17)14-22)21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
InChIKey
ZRRIDJONZOWMPH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)ccc1N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
C(=O)c1c(ccc(c1)Br)N1CCN(CC1)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.458286
LogD (pH = 7.4)
3.9319742
Log P
4.134137
Molar Refractivity
95.3561
Polarizability
35.6423
Polar Surface Area
23.55
Rotatable Bonds
4
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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