Molecule

ID:98370

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrFN₅
Molecular Mass
284.0877832
Exact Mass
282.98688547
Charge
0
InChI
InChI=1S/C9H7BrFN5/c10-4-1-2-5(6(11)3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)
InChIKey
DIVCXWVDPDAYOD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)F)c1nc(N)nc(n1)N
Isomeric Smiles
n1c(nc(nc1c1ccc(cc1F)Br)N)N
Calculated Properties
JChem
Acid pKa
15.542095
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.6234777
LogD (pH = 7.4)
2.7614362
Log P
2.763517
Molar Refractivity
75.0647
Polarizability
22.856934
Polar Surface Area
90.71
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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