Molecule

ID:79018

General Information
Structure
MolImage
Molecular Formula
C₉H₆Br₃N₃
Molecular Mass
395.87604
Exact Mass
392.81118321
Charge
0
InChI
InChI=1S/C9H6Br3N3/c10-7-8(11)14-15(9(7)12)6-3-1-5(13)2-4-6/h1-4H,13H2
InChIKey
JAGVFCQRKOACRN-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)n1nc(c(c1Br)Br)Br
Isomeric Smiles
n1(c2ccc(cc2)N)c(c(c(n1)Br)Br)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.422071
LogD (pH = 7.4)
3.4420135
Log P
3.4422739
Molar Refractivity
72.6127
Polarizability
27.522144
Polar Surface Area
43.84
Rotatable Bonds
1
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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