Molecule

ID:46724

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrClFNO
Molecular Mass
338.6435232
Exact Mass
337.0244321
Charge
0
InChI
InChI=1S/C13H17BrFNO.ClH/c14-12-8-11(15)3-4-13(12)17-7-5-10-2-1-6-16-9-10;/h3-4,8,10,16H,1-2,5-7,9H2;1H
InChIKey
BPMFLWGRULXYPH-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)Br)OCCC1CCCNC1.Cl
Isomeric Smiles
c1(cc(ccc1OCCC1CNCCC1)F)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.041634556
LogD (pH = 7.4)
0.41768464
Log P
3.2759566
Molar Refractivity
69.9358
Polarizability
27.1772
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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