Molecule

ID:114961

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂O₂S
Molecular Mass
287.13308
Exact Mass
285.94116047
Charge
0
InChI
InChI=1S/C9H7BrN2O2S/c1-12-6(9(13)14)4-5(11-12)7-2-3-8(10)15-7/h2-4H,1H3,(H,13,14)
InChIKey
CKBFVSWQLFXKPM-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(cc1C(=O)O)c1ccc(s1)Br
Isomeric Smiles
c1(n(nc(c1)c1sc(cc1)Br)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2705529
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.51180226
LogD (pH = 7.4)
-0.7087418
Log P
2.7236621
Molar Refractivity
70.5319
Polarizability
23.82225
Polar Surface Area
55.12
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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