Molecule

ID:80912

General Information
Structure
Molecular Formula
C₁₈H₂₀NOPS
Molecular Mass
329.396261
Exact Mass
329.1003219
Charge
0
InChI
InChI=1S/C18H20NOPS/c20-21(16-11-3-1-4-12-16,17-13-5-2-6-14-17)18(22)19-15-9-7-8-10-15/h1-6,11-15H,7-10H2,(H,19,22)
InChIKey
BHTSPYDUUNNHMU-UHFFFAOYSA-N
Canonic Smiles
S=C(P(=O)(c1ccccc1)c1ccccc1)NC1CCCC1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)NC1CCCC1
Calculated Properties
JChem
Acid pKa
10.660762
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.7233806
LogD (pH = 7.4)
4.723162
Log P
4.7234
Molar Refractivity
95.9349
Polarizability
38.271366
Polar Surface Area
29.1
Rotatable Bonds
4
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