Molecule

ID:46435

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈Br₂ClNO
Molecular Mass
399.54912
Exact Mass
396.94436588
Charge
0
InChI
InChI=1S/C13H17Br2NO.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
IPYVDIOXAVRLFA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)Br)OCCC1CCNCC1.Cl
Isomeric Smiles
c1(cc(ccc1OCCC1CCNCC1)Br)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5924679
LogD (pH = 7.4)
1.0488579
Log P
3.8240538
Molar Refractivity
77.4192
Polarizability
30.339157
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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