Molecule

ID:45940

General Information
Structure
Molecular Formula
C₁₄H₂₀BrNO
Molecular Mass
298.2187
Exact Mass
297.07282627
Charge
0
InChI
InChI=1S/C14H20BrNO/c1-4-14(2,3)10-5-6-13(12(15)7-10)17-11-8-16-9-11/h5-7,11,16H,4,8-9H2,1-3H3
InChIKey
HHEPWFRXFVFYJQ-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(c(c1)Br)OC1CNC1)(C)C
Isomeric Smiles
c1(c(cc(C(CC)(C)C)cc1)Br)OC1CNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2627678
LogD (pH = 7.4)
2.921306
Log P
4.0977907
Molar Refractivity
73.8365
Polarizability
29.163742
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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