Molecule

ID:57981

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀BrFN₄
Molecular Mass
321.1477032
Exact Mass
320.00728656
Charge
0
InChI
InChI=1S/C13H10BrFN4/c1-7-6-10-13(11(14)12(7)16)18-19(17-10)9-4-2-8(15)3-5-9/h2-6H,16H2,1H3
InChIKey
GEXPQAXWTYOBRK-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1nc2c(n1)c(Br)c(c(c2)C)N
Isomeric Smiles
c1(c(c(c2c(c1)nn(n2)c1ccc(cc1)F)Br)N)C
Calculated Properties
JChem
Acid pKa
19.47515
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.618678
LogD (pH = 7.4)
3.6186998
Log P
3.6187
Molar Refractivity
86.9546
Polarizability
29.342861
Polar Surface Area
56.73
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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