Molecule

ID:61856

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrN₅
Molecular Mass
270.12908
Exact Mass
269.02760741
Charge
0
InChI
InChI=1S/C9H12BrN5/c1-9(2,3)15-8-5(6(10)14-15)7(11)12-4-13-8/h4H,1-3H3,(H2,11,12,13)
InChIKey
SOSYGGKAIVNKLX-UHFFFAOYSA-N
Canonic Smiles
Brc1nn(c2c1c(N)ncn2)C(C)(C)C
Isomeric Smiles
n1(nc(c2c1ncnc2N)Br)C(C)(C)C
Calculated Properties
JChem
Acid pKa
19.279716
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0779101
LogD (pH = 7.4)
1.6422135
Log P
1.6577013
Molar Refractivity
75.1905
Polarizability
23.531437
Polar Surface Area
69.62
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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