Molecule

ID:82867

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NOS₂
Molecular Mass
301.4264
Exact Mass
301.05950611
Charge
0
InChI
InChI=1S/C16H15NOS2/c1-17(2)11-3-5-14-8-10-16(20-14)15(18)9-7-13-6-4-12-19-13/h4,6-10,12H,11H2,1-2H3
InChIKey
JKHJITNRLFQNBM-UHFFFAOYSA-N
Canonic Smiles
CN(CC#Cc1ccc(s1)C(=O)/C=C/c1cccs1)C
Isomeric Smiles
s1c(ccc1C#CCN(C)C)C(=O)/C=C/c1cccs1
Calculated Properties
JChem
Acid pKa
14.594274
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9256094
LogD (pH = 7.4)
4.1622367
Log P
4.263768
Molar Refractivity
84.6155
Polarizability
32.282562
Polar Surface Area
20.31
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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