Molecule

ID:115615

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₅O₂S
Molecular Mass
297.37656
Exact Mass
297.12594587
Charge
0
InChI
InChI=1S/C12H19N5O2S/c1-4-16-8-9(11(15-16)19-5-2)10-13-14-12(20)17(10)6-7-18-3/h8H,4-7H2,1-3H3,(H,14,20)
InChIKey
KDLHIQWJICXNIH-UHFFFAOYSA-N
Canonic Smiles
COCCn1c(S)nnc1c1cn(nc1OCC)CC
Isomeric Smiles
c1(c2c(nn(c2)CC)OCC)n(c(nn1)S)CCOC
Calculated Properties
JChem
Acid pKa
7.818265
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.4494934
LogD (pH = 7.4)
1.3172656
Log P
1.4515144
Molar Refractivity
102.9312
Polarizability
30.555859
Polar Surface Area
66.99
Rotatable Bonds
7
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