Molecule

ID:46885

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄Br₂ClNO
Molecular Mass
407.52806
Exact Mass
404.91306575
Charge
0
InChI
InChI=1S/C14H13Br2NO.ClH/c15-10-2-3-12-9(7-10)1-4-13(14(12)16)18-11-5-6-17-8-11;/h1-4,7,11,17H,5-6,8H2;1H
InChIKey
BQJOSPITZYBYHD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)ccc(c2Br)OC1CNCC1.Cl
Isomeric Smiles
c1(c2c(cc(cc2)Br)ccc1OC1CCNC1)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6971642
LogD (pH = 7.4)
1.2130636
Log P
3.9263551
Molar Refractivity
79.508
Polarizability
32.18035
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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