Molecule

ID:115581

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₄O₂S
Molecular Mass
282.36192
Exact Mass
282.11504684
Charge
0
InChI
InChI=1S/C12H18N4O2S/c13-12-9-6-19-7-10(9)15-16(12)5-11(17)14-4-8-2-1-3-18-8/h8H,1-7,13H2,(H,14,17)
InChIKey
BSQOUGIOKSBADT-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1nc2c(c1N)CSC2)NCC1CCCO1
Isomeric Smiles
n1(c(c2c(n1)CSC2)N)CC(=O)NCC1OCCC1
Calculated Properties
JChem
Acid pKa
14.93281
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.63348585
LogD (pH = 7.4)
-0.6328374
Log P
-0.6328291
Molar Refractivity
85.6488
Polarizability
28.401651
Polar Surface Area
82.17
Rotatable Bonds
4
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