Molecule

ID:79022

General Information
Structure
Molecular Formula
C₁₆H₉Br₃ClN₃O
Molecular Mass
534.42716
Exact Mass
530.7984256
Charge
0
InChI
InChI=1S/C16H9Br3ClN3O/c17-13-14(18)22-23(15(13)19)12-7-5-11(6-8-12)21-16(24)9-1-3-10(20)4-2-9/h1-8H,(H,21,24)
InChIKey
CYKQFHFIZMDYSA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)Nc1ccc(cc1)n1nc(c(c1Br)Br)Br
Isomeric Smiles
n1(c2ccc(cc2)NC(=O)c2ccc(cc2)Cl)c(c(c(n1)Br)Br)Br
Calculated Properties
JChem
Acid pKa
12.176826
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.967129
LogD (pH = 7.4)
5.967122
Log P
5.967129
Molar Refractivity
108.2506
Polarizability
40.744396
Polar Surface Area
46.92
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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