Molecule

ID:57759

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₃S
Molecular Mass
241.26694
Exact Mass
241.05211223
Charge
0
InChI
InChI=1S/C9H11N3O3S/c13-6-5-10-11-9-7-3-1-2-4-8(7)16(14,15)12-9/h1-4,10,13H,5-6H2,(H,11,12)
InChIKey
SISHRMGNVOTFJK-UHFFFAOYSA-N
Canonic Smiles
OCCNNC1=NS(=O)(=O)c2c1cccc2
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)NNCCO
Calculated Properties
JChem
Acid pKa
15.553823
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.6336401
LogD (pH = 7.4)
-0.6315566
Log P
-0.6315299
Molar Refractivity
79.9702
Polarizability
23.22755
Polar Surface Area
90.79
Rotatable Bonds
3
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