Molecule

ID:36832

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₃S
Molecular Mass
292.35344
Exact Mass
292.08816338
Charge
0
InChI
InChI=1S/C14H16N2O3S/c1-2-19-14(18)12-9-5-3-4-6-10(9)20-13(12)16-11(17)7-8-15/h2-7H2,1H3,(H,16,17)
InChIKey
XSGAVIASOGNJDJ-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2
Isomeric Smiles
c1(c(c2c(CCCC2)s1)C(=O)OCC)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.484008
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7021008
LogD (pH = 7.4)
3.6682224
Log P
3.70255
Molar Refractivity
76.7043
Polarizability
28.398726
Polar Surface Area
79.19
Rotatable Bonds
5
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