Molecule

ID:55370

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀Br₂ClNO
Molecular Mass
331.4321
Exact Mass
328.88176563
Charge
0
InChI
InChI=1S/C8H9Br2NO.ClH/c1-12-8-6(9)2-5(4-11)3-7(8)10;/h2-3H,4,11H2,1H3;1H
InChIKey
XJJXUHXUJFQELB-UHFFFAOYSA-N
Canonic Smiles
COc1c(Br)cc(cc1Br)CN.Cl
Isomeric Smiles
c1(cc(cc(c1OC)Br)CN)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.48658684
LogD (pH = 7.4)
0.5990427
Log P
2.4788482
Molar Refractivity
56.2402
Polarizability
22.036028
Polar Surface Area
35.25
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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