Molecule
ID:114524
General Information
Molecular Formula
C₁₃H₉N₃O₄S
Molecular Mass
303.29326
Exact Mass
303.03137678
Charge
0
InChI
InChI=1S/C13H9N3O4S/c1-7-11(12(17)18)21-13-14-10(6-15(7)13)8-3-2-4-9(5-8)16(19)20/h2-6H,1H3,(H,17,18)
InChIKey
JILFXSWJWKBMJT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)c1cn2c(n1)sc(c2C)C(=O)O
Isomeric Smiles
c12n(c(c(s1)C(=O)O)C)cc(n2)c1cc([N+](=O)[O-])ccc1
Calculated Properties
JChem
Acid pKa
2.8196895
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.13268174
LogD (pH = 7.4)
-1.0324018
Log P
1.8169869
Molar Refractivity
87.7913
Polarizability
28.975405
Polar Surface Area
100.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
Loading...
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...