Molecule

ID:27436

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇NO₂S
Molecular Mass
299.38738
Exact Mass
299.09799979
Charge
0
InChI
InChI=1S/C17H17NO2S/c1-11(19)12-5-4-6-13(9-12)18-17(20)15-10-21-16-8-3-2-7-14(15)16/h4-6,9-10H,2-3,7-8H2,1H3,(H,18,20)
InChIKey
TWBWLQXXXYYSAZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1csc2c1CCCC2)Nc1cccc(c1)C(=O)C
Isomeric Smiles
c1(C(=O)Nc2cc(C(=O)C)ccc2)c2c(sc1)CCCC2
Calculated Properties
JChem
Acid pKa
10.463665
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9879093
LogD (pH = 7.4)
3.9875574
Log P
3.9879136
Molar Refractivity
86.5204
Polarizability
31.81184
Polar Surface Area
46.17
Rotatable Bonds
3
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