Molecule

ID:46895

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrClNO
Molecular Mass
320.65306
Exact Mass
319.03385391
Charge
0
InChI
InChI=1S/C13H18BrNO.ClH/c1-9(2)12-7-10(14)3-4-13(12)16-11-5-6-15-8-11;/h3-4,7,9,11,15H,5-6,8H2,1-2H3;1H
InChIKey
JVZNMKLGPSADOB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(C)C)OC1CNCC1.Cl
Isomeric Smiles
c1(c(cc(cc1)Br)C(C)C)OC1CCNC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.18257682
LogD (pH = 7.4)
0.66555417
Log P
3.4131348
Molar Refractivity
69.6258
Polarizability
27.329008
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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