Molecule

ID:57075

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₂S
Molecular Mass
311.39808
Exact Mass
311.09799979
Charge
0
InChI
InChI=1S/C18H17NO2S/c1-4-12-6-8-16(22-12)15-9-14(18(20)21)13-7-5-10(2)11(3)17(13)19-15/h5-9H,4H2,1-3H3,(H,20,21)
InChIKey
NZTBYOFYMDCFGL-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(s1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)C
Isomeric Smiles
c1c(c(c2c(c1)c(cc(n2)c1ccc(s1)CC)C(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.579263
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7981741
LogD (pH = 7.4)
2.3649678
Log P
5.7159796
Molar Refractivity
88.5523
Polarizability
36.04419
Polar Surface Area
50.19
Rotatable Bonds
3
Lipinski's Rule of Five
false
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