Molecule

ID:46118

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrClNO
Molecular Mass
320.65306
Exact Mass
319.03385391
Charge
0
InChI
InChI=1S/C13H18BrNO.ClH/c1-2-11-7-12(14)3-4-13(11)16-9-10-5-6-15-8-10;/h3-4,7,10,15H,2,5-6,8-9H2,1H3;1H
InChIKey
ZYFHLDUKCUOJAO-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(Br)ccc1OCC1CNCC1.Cl
Isomeric Smiles
c1(c(OCC2CNCC2)ccc(c1)Br)CC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.004091131
LogD (pH = 7.4)
0.16270106
Log P
3.2436643
Molar Refractivity
70.0608
Polarizability
27.329977
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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