Molecule

ID:116297

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂OS
Molecular Mass
284.37604
Exact Mass
284.09833414
Charge
0
InChI
InChI=1S/C16H16N2OS/c1-11-8-9-13(19-2)14-15(11)20-16(18-14)17-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,17,18)
InChIKey
WQLNYROZZUNCHB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1nc(s2)NCc1ccccc1)C
Isomeric Smiles
c12nc(sc1c(ccc2OC)C)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
15.473264
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.3488436
LogD (pH = 7.4)
4.3506994
Log P
4.3507233
Molar Refractivity
82.9128
Polarizability
32.477253
Polar Surface Area
34.15
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