Molecule

ID:36680

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₅OS
Molecular Mass
275.32952
Exact Mass
275.08408106
Charge
0
InChI
InChI=1S/C12H13N5OS/c1-18-6-2-3-9-7(4-6)8(5-14-9)10-15-11(13)17-12(19)16-10/h2-5,10,14H,1H3,(H4,13,15,16,17,19)
InChIKey
CAPHXHHYCUXPLQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(c[nH]2)C1NC(=NC(=N1)N)S
Isomeric Smiles
c1(C2N=C(N=C(N2)S)N)c2c([nH]c1)ccc(c2)OC
Calculated Properties
JChem
Acid pKa
2.474795
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
2.3278897
LogD (pH = 7.4)
2.3282952
Log P
2.3282983
Molar Refractivity
74.9374
Polarizability
29.644955
Polar Surface Area
87.79
Rotatable Bonds
2
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