Molecule
ID:72371
General Information
Molecular Formula
C₁₅H₂₀ClNO₃S
Molecular Mass
329.8422
Exact Mass
329.08524219
Charge
0
InChI
InChI=1S/C15H20ClNO3S/c1-4-20-15(19)12-10-6-5-8(2)7-11(10)21-14(12)17-13(18)9(3)16/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKey
MGZCOZQRUHDERD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCC(C2)C
Isomeric Smiles
c1(c(c2c(s1)CC(CC2)C)C(=O)OCC)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
9.981128
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.1454864
LogD (pH = 7.4)
5.1444187
Log P
5.1454997
Molar Refractivity
85.1766
Polarizability
32.221687
Polar Surface Area
55.4
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...