Molecule

ID:47304

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrClFNO
Molecular Mass
324.6169432
Exact Mass
323.00878204
Charge
0
InChI
InChI=1S/C12H15BrFNO.ClH/c13-11-7-10(14)1-2-12(11)16-8-9-3-5-15-6-4-9;/h1-2,7,9,15H,3-6,8H2;1H
InChIKey
KTPIZXYCASXYDB-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)Br)OCC1CCNCC1.Cl
Isomeric Smiles
c1(cc(ccc1OCC1CCNCC1)F)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.40003282
LogD (pH = 7.4)
0.060737964
Log P
2.831388
Molar Refractivity
65.3348
Polarizability
25.36094
Polar Surface Area
21.26
Rotatable Bonds
3
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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