Molecule

ID:79003

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅Br₃ClN₃O
Molecular Mass
458.3312
Exact Mass
454.76712548
Charge
0
InChI
InChI=1S/C10H5Br3ClN3O/c11-7-8(12)16-17(9(7)13)10(18)15-6-3-1-5(14)2-4-6/h1-4H,(H,15,18)
InChIKey
YUMIBWILSHVBFW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)NC(=O)n1nc(c(c1Br)Br)Br
Isomeric Smiles
n1(c(c(Br)c(n1)Br)Br)C(=O)Nc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
11.109864
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.321117
LogD (pH = 7.4)
4.3210373
Log P
4.321118
Molar Refractivity
82.4449
Polarizability
30.938223
Polar Surface Area
46.92
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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