Molecule

ID:86585

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₃O₆PS₂
Molecular Mass
419.412981
Exact Mass
419.03746394
Charge
0
InChI
InChI=1S/C14H18N3O6PS2/c1-3-22-24(20,25-4-2)26-10-14-15-13(16-23-14)9-21-12-7-5-11(6-8-12)17(18)19/h5-8H,3-4,9-10H2,1-2H3
InChIKey
NDIOUFDTZFIGKD-UHFFFAOYSA-N
Canonic Smiles
CCOP(=O)(SCc1onc(n1)COc1ccc(cc1)[N+](=O)[O-])SCC
Isomeric Smiles
n1c(onc1COc1ccc(cc1)[N+](=O)[O-])CSP(=O)(SCC)OCC
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.624859
LogD (pH = 7.4)
3.624859
Log P
3.624859
Molar Refractivity
103.0051
Polarizability
39.028877
Polar Surface Area
120.27
Rotatable Bonds
11
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