Molecule

ID:79020

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉Br₃ClN₃
Molecular Mass
518.42776
Exact Mass
514.80351098
Charge
0
InChI
InChI=1S/C16H9Br3ClN3/c17-14-15(18)22-23(16(14)19)13-7-5-12(6-8-13)21-9-10-1-3-11(20)4-2-10/h1-9H
InChIKey
JOKIDADPMPAPLP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)/C=N/c1ccc(cc1)n1nc(c(c1Br)Br)Br
Isomeric Smiles
n1(c2ccc(cc2)/N=C/c2ccc(cc2)Cl)c(c(c(n1)Br)Br)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.7466846
LogD (pH = 7.4)
6.7494698
Log P
6.7495055
Molar Refractivity
108.0467
Polarizability
40.14841
Polar Surface Area
30.18
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
No Data Available
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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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