Molecule

ID:46442

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrClNO
Molecular Mass
306.62648
Exact Mass
305.01820385
Charge
0
InChI
InChI=1S/C12H16BrNO.ClH/c1-9-2-3-12(11(13)6-9)15-8-10-4-5-14-7-10;/h2-3,6,10,14H,4-5,7-8H2,1H3;1H
InChIKey
AFLFHERMQRHKAO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)Br)OCC1CNCC1.Cl
Isomeric Smiles
c1(c(OCC2CNCC2)ccc(c1)C)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.44047752
LogD (pH = 7.4)
-0.28186753
Log P
2.7990956
Molar Refractivity
65.4598
Polarizability
25.509087
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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