Molecule

ID:117136

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂S
Molecular Mass
230.32866
Exact Mass
230.08776946
Charge
0
InChI
InChI=1S/C13H14N2S/c1-9-3-2-4-11(15-9)13-10-6-8-16-12(10)5-7-14-13/h2-4,6,8,13-14H,5,7H2,1H3
InChIKey
MYMCYOHOGNNYBB-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(n1)C1NCCc2c1ccs2
Isomeric Smiles
c12C(c3nc(ccc3)C)NCCc1scc2
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.62269557
LogD (pH = 7.4)
2.1614234
Log P
2.4159636
Molar Refractivity
65.8862
Polarizability
25.671953
Polar Surface Area
24.92
Rotatable Bonds
1
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