Molecule

ID:46867

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrCl₂NO
Molecular Mass
355.09812
Exact Mass
352.99488156
Charge
0
InChI
InChI=1S/C13H17BrClNO.ClH/c1-8-7-11(12(14)9(2)13(8)15)17-10-3-5-16-6-4-10;/h7,10,16H,3-6H2,1-2H3;1H
InChIKey
WWSMUHLJFIQDFA-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(OC2CCNCC2)c(c(c1Cl)C)Br.Cl
Isomeric Smiles
c1(c(c(cc(c1Cl)C)OC1CCNCC1)Br)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.65157413
LogD (pH = 7.4)
1.4958932
Log P
3.8589728
Molar Refractivity
75.1876
Polarizability
29.195402
Polar Surface Area
21.26
Rotatable Bonds
2
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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