Molecule

ID:90056

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₂O₄
Molecular Mass
204.22364
Exact Mass
204.111007
Charge
0
InChI
InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m1/s1
InChIKey
GBRAQQUMMCVTAV-KVPKETBZSA-N
Canonic Smiles
OC[C@@H]1NC[C@H]([C@@H]([C@H]1O)O)NC(=O)C
Isomeric Smiles
N1C[C@H]([C@H](O)[C@H]([C@@H]1CO)O)NC(=O)C
Calculated Properties
JChem
Acid pKa
13.125802
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-5.4755797
LogD (pH = 7.4)
-3.7568586
Log P
-3.1737783
Molar Refractivity
47.6757
Polarizability
19.456116
Polar Surface Area
101.82
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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