Molecule

ID:12995

General Information
Structure
Molecular Formula
C₁₄H₁₆N₂O₂S
Molecular Mass
276.35404
Exact Mass
276.09324876
Charge
0
InChI
InChI=1S/C14H16N2O2S/c1-2-12-10-6-4-3-5-9(10)11(7-15)14(16-12)19-8-13(17)18/h2-6,8H2,1H3,(H,17,18)
InChIKey
CRRQXMIAUUQUAU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(SCC(=O)O)nc(c2c1CCCC2)CC
Isomeric Smiles
C1CCc2c(C1)c(c(nc2CC)SCC(=O)O)C#N
Calculated Properties
JChem
Acid pKa
3.5108368
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2961859
LogD (pH = 7.4)
-0.08936504
Log P
3.1469235
Molar Refractivity
75.6279
Polarizability
28.627266
Polar Surface Area
73.98
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