Molecule

ID:43495

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₂O₄S
Molecular Mass
281.0839
Exact Mass
279.91533965
Charge
0
InChI
InChI=1S/C6H5BrN2O4S/c1-14(12,13)6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
InChIKey
UEYGRSDYBWXDKJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc(ncc1Br)S(=O)(=O)C
Isomeric Smiles
c1(nc(C(=O)O)c(cn1)Br)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
3.087133
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.0015311
LogD (pH = 7.4)
-3.082272
Log P
0.38101587
Molar Refractivity
51.1789
Polarizability
20.236914
Polar Surface Area
97.22
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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