Molecule

ID:11082

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₄O₂S
Molecular Mass
256.32464
Exact Mass
256.09939677
Charge
0
InChI
InChI=1S/C10H16N4O2S/c15-9(16)6-7-17-10-11-12-13-14(10)8-4-2-1-3-5-8/h8H,1-7H2,(H,15,16)
InChIKey
QZQZYASGXOBXLK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nnnn1C1CCCCC1
Isomeric Smiles
n1(c(nnn1)SCCC(=O)O)C1CCCCC1
Calculated Properties
JChem
Acid pKa
3.792979
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.36668888
LogD (pH = 7.4)
-1.189926
Log P
2.0756674
Molar Refractivity
77.6142
Polarizability
24.84127
Polar Surface Area
80.9
Rotatable Bonds
5
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