Molecule

ID:39746

General Information
Structure
Molecular Formula
C₁₃H₁₀N₂S
Molecular Mass
226.2969
Exact Mass
226.05646933
Charge
0
InChI
InChI=1S/C13H10N2S/c14-9-10-6-7-13(12(15)8-10)16-11-4-2-1-3-5-11/h1-8H,15H2
InChIKey
JZJNVBOMYDXLIY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)N)Sc1ccccc1
Isomeric Smiles
c1(Sc2ccccc2)c(cc(cc1)C#N)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1890852
LogD (pH = 7.4)
3.1891644
Log P
3.1891656
Molar Refractivity
69.1641
Polarizability
25.950285
Polar Surface Area
49.81
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