Molecule

ID:71861

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrN₄S
Molecular Mass
271.13698
Exact Mass
269.95747924
Charge
0
InChI
InChI=1S/C8H7BrN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
InChIKey
IGIGQDMDHXLNRL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1nnc(n1N)S
Isomeric Smiles
n1(c(nnc1c1ccc(cc1)Br)S)N
Calculated Properties
JChem
Acid pKa
7.271687
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4926469
LogD (pH = 7.4)
1.1511341
Log P
1.4997052
Molar Refractivity
75.3313
Polarizability
23.543713
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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