Molecule

ID:131394

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₇S
Molecular Mass
331.30182
Exact Mass
331.04742077
Charge
0
InChI
InChI=1S/C11H13N3O7S/c1-22(21)5-4-9(11(15)16)12-8-3-2-7(13(17)18)6-10(8)14(19)20/h2-3,6,9,12H,4-5H2,1H3,(H,15,16)
InChIKey
FTOHDWRUZIRPDU-UHFFFAOYSA-N
Canonic Smiles
CS(=O)CCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
CS(=O)CCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.5670009
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-2.536781
LogD (pH = 7.4)
-3.209766
Log P
0.2986903
Molar Refractivity
80.3251
Polarizability
28.86011
Polar Surface Area
158.04
Rotatable Bonds
8
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