Molecule

ID:82273

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉N₄O₅PS
Molecular Mass
398.373921
Exact Mass
398.08137736
Charge
0
InChI
InChI=1S/C15H19N4O5PS/c1-2-23-25(22,18-12-5-6-12)26-10-15-16-14(17-24-15)9-11-3-7-13(8-4-11)19(20)21/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H,18,22)
InChIKey
DEKTWCXVJWGFAU-UHFFFAOYSA-N
Canonic Smiles
CCOP(=O)(NC1CC1)SCc1onc(n1)Cc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
n1c(onc1Cc1ccc(cc1)[N+](=O)[O-])CSP(=O)(NC1CC1)OCC
Calculated Properties
JChem
Acid pKa
13.662843
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.9321346
LogD (pH = 7.4)
2.9321346
Log P
2.9321349
Molar Refractivity
99.6784
Polarizability
37.379875
Polar Surface Area
123.07
Rotatable Bonds
10
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