Molecule

ID:114958

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂O₂S
Molecular Mass
273.1065
Exact Mass
271.92551041
Charge
0
InChI
InChI=1S/C8H5BrN2O2S/c9-7-2-1-6(14-7)4-3-5(8(12)13)11-10-4/h1-3H,(H,10,11)(H,12,13)
InChIKey
RZNYNZTTWMRPDS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(n[nH]1)c1ccc(s1)Br
Isomeric Smiles
c1(cc(n[nH]1)c1sc(cc1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4848626
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.59286374
LogD (pH = 7.4)
-0.77954966
Log P
2.599986
Molar Refractivity
55.3159
Polarizability
22.08982
Polar Surface Area
65.98
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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