Molecule

ID:36697

General Information
Structure
Molecular Formula
C₁₂H₁₆N₄O₃S
Molecular Mass
296.34544
Exact Mass
296.09431139
Charge
0
InChI
InChI=1S/C12H16N4O3S/c1-17-7-5-4-6(8(18-2)9(7)19-3)10-14-11(13)16-12(20)15-10/h4-5,10H,1-3H3,(H4,13,14,15,16,20)
InChIKey
WMKMWYSTHRQULF-UHFFFAOYSA-N
Canonic Smiles
COc1c(ccc(c1OC)OC)C1NC(=NC(=N1)N)S
Isomeric Smiles
N1=C(N=C(NC1c1c(c(c(cc1)OC)OC)OC)S)N
Calculated Properties
JChem
Acid pKa
2.2743917
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
1.9139377
LogD (pH = 7.4)
1.9141926
Log P
1.9141945
Molar Refractivity
76.7773
Polarizability
29.541557
Polar Surface Area
90.46
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