Molecule

ID:77029

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄O₂S
Molecular Mass
238.2663
Exact Mass
238.05244658
Charge
0
InChI
InChI=1S/C9H10N4O2S/c14-7(15)3-6-4-16-9-11-10-8(5-1-2-5)13(9)12-6/h5H,1-4H2,(H,14,15)
InChIKey
CFCAHABVEFATRT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1=Nn2c(SC1)nnc2C1CC1
Isomeric Smiles
S1CC(=Nn2c1nnc2C1CC1)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.9003239
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.3432126
LogD (pH = 7.4)
-2.6213176
Log P
-2.341248
Molar Refractivity
61.2963
Polarizability
22.053288
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