Molecule

ID:103881

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₄O₆
Molecular Mass
300.26794
Exact Mass
300.10698425
Charge
0
InChI
InChI=1S/C11H16N4O6/c12-7(16)3-6(10(20)13-4-9(18)19)15-11(21)5-1-2-8(17)14-5/h5-6H,1-4H2,(H2,12,16)(H,13,20)(H,14,17)(H,15,21)(H,18,19)
InChIKey
HYMUIMPABXIACR-UHFFFAOYSA-N
Canonic Smiles
NC(=O)CC(C(=O)NCC(=O)O)NC(=O)C1CCC(=O)N1
Isomeric Smiles
NC(=O)CC(NC(=O)C1CCC(=O)N1)C(=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.5982716
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-5.877255
LogD (pH = 7.4)
-7.32395
Log P
-3.9802265
Molar Refractivity
66.0463
Polarizability
25.985657
Polar Surface Area
167.69
Rotatable Bonds
7
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
References
Bioactivity
Navigation