Molecule

ID:79017

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Br₃ClN₃O
Molecular Mass
486.38436
Exact Mass
482.7984256
Charge
0
InChI
InChI=1S/C12H9Br3ClN3O/c13-9-10(14)18-19(11(9)15)6-5-17-12(20)7-1-3-8(16)4-2-7/h1-4H,5-6H2,(H,17,20)
InChIKey
QMGGKWKRWZQMED-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)NCCn1nc(c(c1Br)Br)Br
Isomeric Smiles
n1(c(c(c(n1)Br)Br)Br)CCNC(=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
14.727417
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.0933228
LogD (pH = 7.4)
4.093323
Log P
4.093323
Molar Refractivity
101.3229
Polarizability
34.32106
Polar Surface Area
46.92
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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