Molecule

ID:41232

General Information
Structure
Loading...
Molecular Formula
C₁₄H₂₀N₂O₄S
Molecular Mass
312.3846
Exact Mass
312.11437813
Charge
0
InChI
InChI=1S/C14H20N2O4S/c1-14(2,3)20-13(18)16-6-5-8-9(7-16)21-11(15)10(8)12(17)19-4/h5-7,15H2,1-4H3
InChIKey
LGHKBJKZINPCMI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(N)sc2c1CCN(C2)C(=O)OC(C)(C)C
Isomeric Smiles
c1(c(sc2c1CCN(C(=O)OC(C)(C)C)C2)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
17.47648
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7581046
LogD (pH = 7.4)
2.7581046
Log P
2.7581046
Molar Refractivity
80.3862
Polarizability
30.558533
Polar Surface Area
81.86
Rotatable Bonds
4
Lipinski's Rule of Five
true
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...