Molecule

ID:124646

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₆
Molecular Mass
243.06398
Exact Mass
241.99155625
Charge
0
InChI
InChI=1S/C6H7BrN6/c1-3-5(7)4(2)13(10-3)6-8-11-12-9-6/h1-2H3,(H,8,9,11,12)
InChIKey
BQDCYJGULMDRIX-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1Br)C)c1nnn[nH]1
Isomeric Smiles
n1(c2nnn[nH]2)nc(c(c1C)Br)C
Calculated Properties
JChem
Acid pKa
5.732736
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8999068
LogD (pH = 7.4)
-0.25035724
Log P
1.0987883
Molar Refractivity
53.5176
Polarizability
18.451101
Polar Surface Area
72.28
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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