Molecule

ID:83258

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₆NOPS
Molecular Mass
361.396601
Exact Mass
361.06902177
Charge
0
InChI
InChI=1S/C21H16NOPS/c1-2-17-10-9-11-18(16-17)22-21(25)24(23,19-12-5-3-6-13-19)20-14-7-4-8-15-20/h1,3-16H,(H,22,25)
InChIKey
WSYUBQQWEHOJRL-UHFFFAOYSA-N
Canonic Smiles
C#Cc1cccc(c1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1cc(ccc1)C#C
Calculated Properties
JChem
Acid pKa
5.3449855
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.50376
LogD (pH = 7.4)
4.387421
Log P
5.8745
Molar Refractivity
106.2524
Polarizability
41.982685
Polar Surface Area
29.1
Rotatable Bonds
4
Lipinski's Rule of Five
false
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