Molecule

ID:12276

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrN₂O₂S
Molecular Mass
265.12756
Exact Mass
263.95681054
Charge
0
InChI
InChI=1S/C7H9BrN2O2S/c1-13(11,12)5-2-3-7(10-9)6(8)4-5/h2-4,10H,9H2,1H3
InChIKey
CCGWLSRTZZBNTG-UHFFFAOYSA-N
Canonic Smiles
NNc1ccc(cc1Br)S(=O)(=O)C
Isomeric Smiles
N(N)c1c(cc(cc1)S(=O)(=O)C)Br
Calculated Properties
JChem
Acid pKa
16.176138
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9318817
LogD (pH = 7.4)
0.97332877
Log P
0.9739496
Molar Refractivity
57.3911
Polarizability
21.819584
Polar Surface Area
72.19
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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