Molecule
ID:18461
General Information
Molecular Formula
C₆H₅BrN₄
Molecular Mass
213.0347
Exact Mass
211.96975818
Charge
0
InChI
InChI=1S/C6H5BrN4/c1-10-5-3(8)2-4(9)11-6(5)7/h2H,(H4,8,9,11)
InChIKey
PPHPMLLMRNSVNV-UHFFFAOYSA-N
Canonic Smiles
[C-]#[N+]c1c(N)cc(nc1Br)N
Isomeric Smiles
c1(cc(c(c(n1)Br)[N+]#[C-])N)N
Calculated Properties
JChem
Acid pKa
16.16042
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.6074365
LogD (pH = 7.4)
-1.6072452
Log P
-1.6072427
Molar Refractivity
55.9618
Polarizability
16.844955
Polar Surface Area
69.29
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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