Molecule

ID:1853

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₇N₃O₆
Molecular Mass
415.52428
Exact Mass
415.26823592
Charge
0
InChI
InChI=1S/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1
InChIKey
JLEGVELHGVWFGG-BBWFWOEESA-N
Canonic Smiles
COCCN1CCCC[C@@H](C1=O)NC(=O)[C@@H]([C@@H](C(=O)NO)CCCO)CC(C)C
Isomeric Smiles
C1(=O)N(CCCC[C@@H]1NC(=O)[C@@H]([C@@H](C(=O)NO)CCCO)CC(C)C)CCOC
Calculated Properties
JChem
Acid pKa
8.864687
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.056265313
LogD (pH = 7.4)
0.041876435
Log P
0.05645358
Molar Refractivity
108.504
Polarizability
42.492107
Polar Surface Area
128.2
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.76
LOG S
-1.96
Solubility (Water)
4.58e+00 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