Molecule

ID:35982

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂S₂
Molecular Mass
297.3964
Exact Mass
297.06056874
Charge
0
InChI
InChI=1S/C12H15N3O2S2/c1-12(2)7-8-15(11(18)14-12)9-3-5-10(6-4-9)19(13,16)17/h3-8H,1-2H3,(H,14,18)(H2,13,16,17)
InChIKey
NXYYPGOKFSJFDC-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
C1(=NC(C=CN1c1ccc(S(=O)(=O)N)cc1)(C)C)S
Calculated Properties
JChem
Acid pKa
6.502574
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9954143
LogD (pH = 7.4)
1.295471
Log P
2.0374358
Molar Refractivity
79.4719
Polarizability
30.639103
Polar Surface Area
75.76
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