Molecule

ID:79016

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀Br₃N₃O
Molecular Mass
451.9393
Exact Mass
448.83739796
Charge
0
InChI
InChI=1S/C12H10Br3N3O/c13-9-10(14)17-18(11(9)15)7-6-16-12(19)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,19)
InChIKey
QYZHCQLHAYMWFA-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)NCCn1nc(c(c1Br)Br)Br
Isomeric Smiles
n1(c(c(c(n1)Br)Br)Br)CCNC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.9862585
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.489278
LogD (pH = 7.4)
3.4892786
Log P
3.4892786
Molar Refractivity
96.5181
Polarizability
32.31244
Polar Surface Area
46.92
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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