Molecule

ID:67055

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrFN₃S
Molecular Mass
274.1128032
Exact Mass
272.9371584
Charge
0
InChI
InChI=1S/C8H5BrFN3S/c9-4-1-2-5(6(10)3-4)7-12-13-8(11)14-7/h1-3H,(H2,11,13)
InChIKey
CSJYTTRMHZPUTO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)F)c1nnc(s1)N
Isomeric Smiles
s1c(nnc1c1c(cc(cc1)Br)F)N
Calculated Properties
JChem
Acid pKa
14.577351
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5398371
LogD (pH = 7.4)
2.5398407
Log P
2.5398407
Molar Refractivity
68.5037
Polarizability
21.358683
Polar Surface Area
51.8
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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