Molecule

ID:115376

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄O₃S
Molecular Mass
254.2657
Exact Mass
254.0473612
Charge
0
InChI
InChI=1S/C9H10N4O3S/c14-9-7-3-12-13(8(7)10-5-11-9)6-1-2-17(15,16)4-6/h3,5-6H,1-2,4H2,(H,10,11,14)
InChIKey
CLIXWPZMUHETIQ-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]cnc2c1cnn2C1CCS(=O)(=O)C1
Isomeric Smiles
c12c(cnn1C1CS(=O)(=O)CC1)c(=O)[nH]cn2
Calculated Properties
JChem
Acid pKa
9.53992
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.9780593
LogD (pH = 7.4)
-1.9808002
Log P
-1.9780235
Molar Refractivity
71.6071
Polarizability
22.808025
Polar Surface Area
93.42
Rotatable Bonds
1
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