Molecule

ID:3149

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂N₂O₃
Molecular Mass
160.17108
Exact Mass
160.08479225
Charge
0
InChI
InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
InChIKey
ONXPDKGXOOORHB-BYPYZUCNSA-N
Canonic Smiles
CNC(=O)CC[C@@H](C(=O)O)N
Isomeric Smiles
CNC(=O)CC[C@H](N)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.78
LogD (pH = 5.5)
-3.78
Log P
-3.78
Rotatable Bonds
4
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
2.26
Polar Surface Area
92.42
Polarizability
16.01
Molar Refractivity
38.01
LOG S
0.30
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation