Molecule

ID:27288

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂OS
Molecular Mass
248.34394
Exact Mass
248.09833414
Charge
0
InChI
InChI=1S/C13H16N2OS/c1-13(2,3)8-4-5-9-10(12(16)15-14)7-17-11(9)6-8/h4-7H,14H2,1-3H3,(H,15,16)
InChIKey
WCCGEJGQEJPCFI-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1csc2c1ccc(c2)C(C)(C)C
Isomeric Smiles
c1(csc2c1ccc(c2)C(C)(C)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.885917
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.9477797
LogD (pH = 7.4)
2.9484825
Log P
2.9484916
Molar Refractivity
71.6265
Polarizability
28.051146
Polar Surface Area
55.12
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