Molecule

ID:51280

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NS
Molecular Mass
259.40964
Exact Mass
259.13947068
Charge
0
InChI
InChI=1S/C16H21NS/c1-2-6-13-11-16(10-9-12(13)5-1)17-14-7-3-4-8-15(14)18-16/h3-4,7-8,12-13,17H,1-2,5-6,9-11H2
InChIKey
PPOXRMLBHCJICS-UHFFFAOYSA-N
Canonic Smiles
C1CCC2C(C1)CC1(CC2)Nc2c(S1)cccc2
Isomeric Smiles
C12(Nc3c(S1)cccc3)CC1C(CC2)CCCC1
Calculated Properties
JChem
Acid pKa
15.01922
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.4328394
LogD (pH = 7.4)
4.433114
Log P
4.4331174
Molar Refractivity
80.0963
Polarizability
30.771059
Polar Surface Area
12.03
Rotatable Bonds
0
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