Molecule

ID:2680

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄N₂O₃
Molecular Mass
162.18696
Exact Mass
162.10044232
Charge
0
InChI
InChI=1S/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1
InChIKey
FDDYPVBIHWFLOI-RXMQYKEDSA-N
Canonic Smiles
N[C@@H](C(=O)O)CCOCCN
Isomeric Smiles
NCCOCC[C@@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.446205
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-6.9212823
LogD (pH = 7.4)
-5.7185845
Log P
-4.390948
Molar Refractivity
39.6074
Polarizability
16.099655
Polar Surface Area
98.57
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.73
LOG S
-0.01
Solubility (Water)
1.59e+02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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