Molecule

ID:36836

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₃S
Molecular Mass
292.35344
Exact Mass
292.08816338
Charge
0
InChI
InChI=1S/C14H16N2O3S/c1-19-14(18)12-9-5-3-2-4-6-10(9)20-13(12)16-11(17)7-8-15/h2-7H2,1H3,(H,16,17)
InChIKey
VXTWHMRKEIXPEJ-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sc2c(c1C(=O)OC)CCCCC2
Isomeric Smiles
c1(c(NC(=O)CC#N)sc2c1CCCCC2)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.046752
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.790299
LogD (pH = 7.4)
3.7893808
Log P
3.7903106
Molar Refractivity
76.5567
Polarizability
28.398714
Polar Surface Area
79.19
Rotatable Bonds
4
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