Molecule

ID:43591

General Information
Structure
Molecular Formula
C₉H₁₀N₂OS
Molecular Mass
194.2535
Exact Mass
194.05138395
Charge
0
InChI
InChI=1S/C9H10N2OS/c12-6-5-10-9-11-7-3-1-2-4-8(7)13-9/h1-4,12H,5-6H2,(H,10,11)
InChIKey
LLVFXPJHBXATPC-UHFFFAOYSA-N
Canonic Smiles
OCCNc1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)NCCO
Calculated Properties
JChem
Acid pKa
14.58028
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5774481
LogD (pH = 7.4)
1.5803605
Log P
1.5803978
Molar Refractivity
53.0881
Polarizability
21.047173
Polar Surface Area
45.15
Rotatable Bonds
3
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