Molecule

ID:45928

General Information
Structure
Molecular Formula
C₁₈H₂₀BrNO
Molecular Mass
346.2615
Exact Mass
345.07282627
Charge
0
InChI
InChI=1S/C18H20BrNO/c1-18(2,13-6-4-3-5-7-13)14-8-9-17(16(19)10-14)21-15-11-20-12-15/h3-10,15,20H,11-12H2,1-2H3
InChIKey
HGOKBSQOFDNZIX-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OC1CNC1)C(c1ccccc1)(C)C
Isomeric Smiles
c1(C(c2ccccc2)(C)C)cc(c(OC2CNC2)cc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.955298
LogD (pH = 7.4)
3.6155472
Log P
4.787026
Molar Refractivity
99.8249
Polarizability
35.036415
Polar Surface Area
21.26
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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