Molecule

ID:28197

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrNO₄S
Molecular Mass
332.1704
Exact Mass
330.95139081
Charge
0
InChI
InChI=1S/C11H10BrNO4S/c12-6-2-9-8(16-4-17-9)1-5(6)10-13-7(3-18-10)11(14)15/h1-2,7,10,13H,3-4H2,(H,14,15)
InChIKey
UDKXIQLKNNYCCI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC(N1)c1cc2OCOc2cc1Br
Isomeric Smiles
c1(C2NC(C(=O)O)CS2)c(cc2c(c1)OCO2)Br
Calculated Properties
JChem
Acid pKa
1.7147158
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.38560244
LogD (pH = 7.4)
-1.2644323
Log P
-0.16997127
Molar Refractivity
68.6611
Polarizability
27.544878
Polar Surface Area
67.79
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