Molecule

ID:116402

General Information
Structure
Molecular Formula
C₁₆H₂₀N₄OS
Molecular Mass
316.4212
Exact Mass
316.13578228
Charge
0
InChI
InChI=1S/C16H20N4OS/c1-4-21-13-6-5-7-14-15(13)18-16(22-14)17-8-9-20-12(3)10-11(2)19-20/h5-7,10H,4,8-9H2,1-3H3,(H,17,18)
InChIKey
LOQRUFXIBXCPSL-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc2c1nc(s2)NCCn1nc(cc1C)C
Isomeric Smiles
n1c(sc2c1c(OCC)ccc2)NCCn1nc(cc1C)C
Calculated Properties
JChem
Acid pKa
15.482463
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0265937
LogD (pH = 7.4)
3.0301042
Log P
3.030149
Molar Refractivity
100.7412
Polarizability
34.63483
Polar Surface Area
51.97
Rotatable Bonds
6
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