Molecule

ID:30727

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₂S
Molecular Mass
277.3421
Exact Mass
277.08849774
Charge
0
InChI
InChI=1S/C13H15N3O2S/c1-8-6-10-11(14-7-15-12(10)19-8)16-4-2-9(3-5-16)13(17)18/h6-7,9H,2-5H2,1H3,(H,17,18)
InChIKey
NUKUUWZVUQPAIE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ncnc2c1cc(s2)C
Isomeric Smiles
c12c(N3CCC(C(=O)O)CC3)ncnc1sc(c2)C
Calculated Properties
JChem
Acid pKa
4.698043
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.5496893
LogD (pH = 7.4)
-0.17570409
Log P
2.220799
Molar Refractivity
74.1953
Polarizability
27.826672
Polar Surface Area
66.32
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