Molecule

ID:4146

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₈N₂O₈
Molecular Mass
376.40212
Exact Mass
376.18456587
Charge
0
InChI
InChI=1S/C16H28N2O8/c1-5-8(3)12(15(23)24)18-14(22)13(9(4)19)17-11(21)7-10(20)16(25)26-6-2/h8-10,12-13,19-20H,5-7H2,1-4H3,(H,17,21)(H,18,22)(H,23,24)/t8-,9+,10-,12-,13-/m0/s1
InChIKey
TUAMLRIDHTYTCM-WKLONVCASA-N
Canonic Smiles
CCOC(=O)[C@H](CC(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](O)C)O
Isomeric Smiles
CCOC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8055353
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-2.6790984
LogD (pH = 7.4)
-4.2420907
Log P
-0.9822485
Molar Refractivity
88.5468
Polarizability
35.39129
Polar Surface Area
162.26
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.34
LOG S
-1.51
Solubility (Water)
1.17e+01 g/l
Data Source
Names and Identifiers
Registration numbers
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
References
Bioactivity
Navigation