Molecule
ID:121959
General Information
Molecular Formula
C₁₉H₂₆N₄O₄S
Molecular Mass
406.49914
Exact Mass
406.16747633
Charge
0
InChI
InChI=1S/C19H26N4O4S/c1-6-13-9-7-8-10-14(13)21-15(24)11-28-18-23-22-16(26-18)12(2)20-17(25)27-19(3,4)5/h7-10,12H,6,11H2,1-5H3,(H,20,25)(H,21,24)/t12-/m1/s1
InChIKey
ZHOXHAXUAUUEOL-GFCCVEGCSA-N
Canonic Smiles
CCc1ccccc1NC(=O)CSc1nnc(o1)[C@H](NC(=O)OC(C)(C)C)C
Isomeric Smiles
c1(oc(nn1)SCC(=O)Nc1c(CC)cccc1)[C@H](NC(=O)OC(C)(C)C)C
Calculated Properties
JChem
Acid pKa
12.607034
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0858905
LogD (pH = 7.4)
3.0858881
Log P
3.0858905
Molar Refractivity
110.5348
Polarizability
41.45126
Polar Surface Area
106.35
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
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
Loading...
Bioactivity
Loading...