Molecule

ID:46875

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrClNO
Molecular Mass
320.65306
Exact Mass
319.03385391
Charge
0
InChI
InChI=1S/C13H18BrNO.ClH/c1-2-3-10-8-11(14)4-5-13(10)16-12-6-7-15-9-12;/h4-5,8,12,15H,2-3,6-7,9H2,1H3;1H
InChIKey
BKSYMMWBNHPDCS-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(Br)ccc1OC1CNCC1.Cl
Isomeric Smiles
c1(c(cc(cc1)Br)CCC)OC1CCNC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.3400766
LogD (pH = 7.4)
0.82180464
Log P
3.5706844
Molar Refractivity
69.6782
Polarizability
27.329618
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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