Molecule
ID:123017
General Information
Molecular Formula
C₁₄H₉NO₂S
Molecular Mass
255.29176
Exact Mass
255.03539953
Charge
0
InChI
InChI=1S/C14H9NO2S/c16-14(17)10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)18-13/h1-8H,(H,16,17)
InChIKey
JGHJRMOIZBCSIN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)c1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)c1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.936257
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2196195
LogD (pH = 7.4)
0.5983947
Log P
3.7074475
Molar Refractivity
79.4865
Polarizability
28.226036
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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
Loading...
Bioactivity
Loading...