Molecule

ID:47303

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrClFNO
Molecular Mass
324.6169432
Exact Mass
323.00878204
Charge
0
InChI
InChI=1S/C12H15BrFNO.ClH/c13-11-6-10(14)3-4-12(11)16-8-9-2-1-5-15-7-9;/h3-4,6,9,15H,1-2,5,7-8H2;1H
InChIKey
BBEFZWHWVZUOSY-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)Br)OCC1CCCNC1.Cl
Isomeric Smiles
c1(cc(ccc1OCC1CNCCC1)F)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.34894243
LogD (pH = 7.4)
0.308645
Log P
2.8729448
Molar Refractivity
65.236
Polarizability
25.360939
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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