Molecule
ID:84411
General Information
Molecular Formula
C₁₄H₁₆N₃O₃PS₂
Molecular Mass
369.398901
Exact Mass
369.03707002
Charge
0
InChI
InChI=1S/C14H16N3O3PS2/c1-3-18-21(22,19-4-2)20-13-12(10-15)14(23-17-13)16-11-8-6-5-7-9-11/h5-9,17H,3-4H2,1-2H3
InChIKey
ZNQGDSZTQLXDJB-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1[nH]s/c(=N\c2ccccc2)/c1C#N)OCC
Isomeric Smiles
O(c1c(/c(=N/c2ccccc2)/s[nH]1)C#N)P(=S)(OCC)OCC
Calculated Properties
JChem
Acid pKa
6.475953
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.139861
LogD (pH = 7.4)
3.384122
Log P
4.1807675
Molar Refractivity
118.5384
Polarizability
37.64607
Polar Surface Area
75.87
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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
Loading...
Bioactivity
Loading...