Molecule

ID:46881

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆Br₂ClNO
Molecular Mass
421.55464
Exact Mass
418.92871582
Charge
0
InChI
InChI=1S/C15H15Br2NO.ClH/c16-11-4-5-13-10(8-11)3-6-14(15(13)17)19-12-2-1-7-18-9-12;/h3-6,8,12,18H,1-2,7,9H2;1H
InChIKey
TUWDQRQJCSBOKG-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)ccc(c2Br)OC1CCCNC1.Cl
Isomeric Smiles
c1(c2c(cc(cc2)Br)ccc1OC1CNCCC1)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2827961
LogD (pH = 7.4)
2.4362004
Log P
4.4437175
Molar Refractivity
84.1526
Polarizability
33.9998
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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