Molecule

ID:46455

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrCl₂NO
Molecular Mass
355.09812
Exact Mass
352.99488156
Charge
0
InChI
InChI=1S/C13H17BrClNO.ClH/c14-11-1-2-13(12(15)9-11)17-8-5-10-3-6-16-7-4-10;/h1-2,9-10,16H,3-8H2;1H
InChIKey
GRWUASZJDOUNGJ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)Cl)OCCC1CCNCC1.Cl
Isomeric Smiles
c1(cc(ccc1OCCC1CCNCC1)Br)Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.42775998
LogD (pH = 7.4)
0.88414997
Log P
3.6593456
Molar Refractivity
74.6012
Polarizability
29.356932
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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