Molecule

ID:75330

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈N₂O₇S
Molecular Mass
348.28752
Exact Mass
348.00522161
Charge
0
InChI
InChI=1S/C14H9NO7S.N/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);/q;+1/p-1
InChIKey
GKOBMXITVFSDDI-UHFFFAOYSA-M
Canonic Smiles
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2N)O)S(=O)(=O)[O-].[N+]
Isomeric Smiles
S(=O)(=O)(c1c(c2c(c(c1O)N)C(=O)c1ccccc1C2=O)O)[O-].[N+]
Calculated Properties
JChem
Acid pKa
-3.6248846
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
0.9488209
LogD (pH = 7.4)
0.88772273
Log P
3.0408547
Molar Refractivity
79.314
Polarizability
30.329521
Polar Surface Area
157.82
Rotatable Bonds
1
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