Molecule

ID:57757

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₂S
Molecular Mass
239.29412
Exact Mass
239.07284767
Charge
0
InChI
InChI=1S/C10H13N3O2S/c11-6-3-7-12-10-8-4-1-2-5-9(8)16(14,15)13-10/h1-2,4-5H,3,6-7,11H2,(H,12,13)
InChIKey
CDBJYDJEWMGQMU-UHFFFAOYSA-N
Canonic Smiles
NCCCNC1=NS(=O)(=O)c2c1cccc2
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)NCCCN
Calculated Properties
JChem
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.3358366
LogD (pH = 7.4)
-2.1448252
Log P
-0.3928763
Molar Refractivity
61.9633
Polarizability
24.493927
Polar Surface Area
84.55
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