Molecule

ID:75440

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrN₃O₂S
Molecular Mass
302.14772
Exact Mass
300.95205951
Charge
0
InChI
InChI=1S/C9H8BrN3O2S/c10-7-5-12-13(6-7)8-1-3-9(4-2-8)16(11,14)15/h1-6H,(H2,11,14,15)
InChIKey
DMHYMFNRNCUDOK-UHFFFAOYSA-N
Canonic Smiles
Brc1cnn(c1)c1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
n1cc(cn1c1ccc(cc1)S(=O)(=O)N)Br
Calculated Properties
JChem
Acid pKa
10.721229
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4338356
LogD (pH = 7.4)
1.433664
Log P
1.4338477
Molar Refractivity
64.2004
Polarizability
25.589361
Polar Surface Area
77.98
Rotatable Bonds
2
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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