Molecule

ID:85173

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₅S
Molecular Mass
336.36294
Exact Mass
336.07799262
Charge
0
InChI
InChI=1S/C14H13N2O2.CH4O3S/c1-8-15(2)11-12(16(8)3)14(18)10-7-5-4-6-9(10)13(11)17;1-5(2,3)4/h4-7H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey
GOMWFIMTXQDUKE-UHFFFAOYSA-M
Canonic Smiles
[O-]S(=O)(=O)C.O=C1c2ccccc2C(=O)c2c1[n+](C)c(n2C)C
Isomeric Smiles
[n+]1(c(C)n(c2c1C(=O)c1ccccc1C2=O)C)C.S(=O)(=O)([O-])C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-3.0452528
LogD (pH = 7.4)
-3.0452528
Log P
-3.0452528
Molar Refractivity
78.9071
Polarizability
25.671425
Polar Surface Area
42.95
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
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
Bioactivity
Navigation