Molecule

ID:34956

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO₃S
Molecular Mass
288.11784
Exact Mass
286.92517606
Charge
0
InChI
InChI=1S/C9H6BrNO3S/c1-4-7(9(12)13)8(11-14-4)5-2-3-6(10)15-5/h2-3H,1H3,(H,12,13)
InChIKey
FAEORLGNVFZBAX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)c1noc(c1C(=O)O)C
Isomeric Smiles
c1(c(noc1C)c1sc(cc1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.911551
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3453186
LogD (pH = 7.4)
-0.26769105
Log P
2.9399078
Molar Refractivity
58.3427
Polarizability
23.092216
Polar Surface Area
63.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation