Molecule

ID:38883

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₂N₂O₈S₂
Molecular Mass
468.58528
Exact Mass
468.16000799
Charge
0
InChI
InChI=1S/C18H32N2O8S2/c1-17(2,3)27-15(25)19-11(13(21)22)7-9-29-30-10-8-12(14(23)24)20-16(26)28-18(4,5)6/h11-12H,7-10H2,1-6H3,(H,19,25)(H,20,26)(H,21,22)(H,23,24)/t11-,12-/m0/s1
InChIKey
JXQOESIPFURHKL-RYUDHWBXSA-N
Canonic Smiles
OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSSCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
[C@H](CCSSCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.538966
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.1384996
LogD (pH = 7.4)
-4.2984657
Log P
2.188633
Molar Refractivity
114.1278
Polarizability
45.09329
Polar Surface Area
151.26
Rotatable Bonds
15
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