Molecule

ID:28519

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrN₅
Molecular Mass
270.12908
Exact Mass
269.02760741
Charge
0
InChI
InChI=1S/C9H12BrN5/c1-4-7(10)6(3)15(14-4)9-8(11)5(2)12-13-9/h11H2,1-3H3,(H,12,13)
InChIKey
XJPNDVSMQXVFTJ-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]nc(c1N)n1nc(c(c1C)Br)C
Isomeric Smiles
n1(c2c(c([nH]n2)C)N)nc(c(c1C)Br)C
Calculated Properties
JChem
Acid pKa
18.912216
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4273543
LogD (pH = 7.4)
1.4280169
Log P
1.4280254
Molar Refractivity
65.6347
Polarizability
22.888882
Polar Surface Area
72.52
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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