Molecule
ID:26686
General Information
Molecular Formula
C₁₅H₁₆N₂S
Molecular Mass
256.36594
Exact Mass
256.10341952
Charge
0
InChI
InChI=1S/C15H16N2S/c1-10(2)7-11-3-5-12(6-4-11)14-9-18-15(17)13(14)8-16/h3-6,9-10H,7,17H2,1-2H3
InChIKey
PRJZQZQAJFCTNQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)scc1c1ccc(cc1)CC(C)C
Isomeric Smiles
c1(c(csc1N)c1ccc(cc1)CC(C)C)C#N
Calculated Properties
JChem
Acid pKa
19.245794
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.283657
LogD (pH = 7.4)
4.283657
Log P
4.283657
Molar Refractivity
76.6737
Polarizability
30.21919
Polar Surface Area
49.81
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...