Molecule

ID:36865

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₃S
Molecular Mass
280.34274
Exact Mass
280.08816338
Charge
0
InChI
InChI=1S/C13H16N2O3S/c1-4-9-8(3)19-12(15-10(16)6-7-14)11(9)13(17)18-5-2/h4-6H2,1-3H3,(H,15,16)
InChIKey
WRVPWOZGVSJQSW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)CC#N)sc(c1CC)C
Isomeric Smiles
c1(c(c(c(C)s1)CC)C(=O)OCC)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
10.057232
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7216957
LogD (pH = 7.4)
3.7207994
Log P
3.721707
Molar Refractivity
73.9825
Polarizability
27.282543
Polar Surface Area
79.19
Rotatable Bonds
6
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