Molecule

ID:26696

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂S
Molecular Mass
262.32746
Exact Mass
262.0775987
Charge
0
InChI
InChI=1S/C13H14N2O2S/c14-12-11(9-4-1-5-10(9)18-12)13(16)15-7-8-3-2-6-17-8/h2-3,6H,1,4-5,7,14H2,(H,15,16)
InChIKey
ALWDDPDOEZWIJS-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCC2)NCc1ccco1
Isomeric Smiles
c1(c(sc2c1CCC2)N)C(=O)NCc1occc1
Calculated Properties
JChem
Acid pKa
15.606773
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.739916
LogD (pH = 7.4)
2.739919
Log P
2.739919
Molar Refractivity
70.822
Polarizability
25.942747
Polar Surface Area
68.26
Rotatable Bonds
3
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
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation