Molecule

ID:2109

General Information
Structure
Molecular Formula
C₈H₁₅N₃O₄
Molecular Mass
217.2224
Exact Mass
217.10625598
Charge
0
InChI
InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1
InChIKey
WMQMIOYQXNRROC-LURJTMIESA-N
Canonic Smiles
NC(=O)NCCC[C@@H](C(=O)O)NC(=O)C
Isomeric Smiles
CC(=O)N[C@@H](CCCNC(=O)N)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-5.08
LogD (pH = 5.5)
-3.48
Log P
-1.85
Rotatable Bonds
6
H Donor
4
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.87
Polar Surface Area
121.52
Polarizability
21.50
Molar Refractivity
50.77
LOG S
-0.43
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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