Molecule

ID:77033

General Information
Structure
Molecular Formula
C₈H₁₀N₄O₂S
Molecular Mass
226.2556
Exact Mass
226.05244658
Charge
0
InChI
InChI=1S/C8H10N4O2S/c1-2-6-9-10-8-12(6)11-5(4-15-8)3-7(13)14/h2-4H2,1H3,(H,13,14)
InChIKey
BYASGLTVXRIVPK-UHFFFAOYSA-N
Canonic Smiles
CCc1nnc2n1N=C(CS2)CC(=O)O
Isomeric Smiles
S1CC(=Nn2c1nnc2CC)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.9243858
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.4230878
LogD (pH = 7.4)
-2.683607
Log P
-2.4216077
Molar Refractivity
58.524
Polarizability
20.937937
Polar Surface Area
80.37
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