Molecule

ID:115442

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄O₂S
Molecular Mass
274.2984
Exact Mass
274.05244658
Charge
0
InChI
InChI=1S/C12H10N4O2S/c1-18-9-5-3-2-4-8(9)16-10-7(6-13-16)11(17)15-12(19)14-10/h2-6H,1H3,(H2,14,15,17,19)
InChIKey
NTVKKRPBUNOWJW-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1n1ncc2c1nc(S)[nH]c2=O
Isomeric Smiles
c12n(ncc1c(=O)[nH]c(n2)S)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
6.334652
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7230424
LogD (pH = 7.4)
0.9411995
Log P
1.7777902
Molar Refractivity
74.7364
Polarizability
27.696257
Polar Surface Area
68.51
Rotatable Bonds
2
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