Molecule

ID:11627

General Information
Structure
Molecular Formula
C₈H₁₄N₂O₄
Molecular Mass
202.20776
Exact Mass
202.09535694
Charge
0
InChI
InChI=1S/C8H14N2O4/c1-5(2)8(14)10-3-6(11)9-4-7(12)13/h5H,3-4H2,1-2H3,(H,9,11)(H,10,14)(H,12,13)
InChIKey
HZXKIWTUQWWSDX-UHFFFAOYSA-N
Canonic Smiles
O=C(NCC(=O)O)CNC(=O)C(C)C
Isomeric Smiles
C(=O)(NCC(=O)NCC(=O)O)C(C)C
Calculated Properties
JChem
Acid pKa
3.9039273
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.792303
LogD (pH = 7.4)
-4.4019504
Log P
-1.1903901
Molar Refractivity
47.4521
Polarizability
18.563797
Polar Surface Area
95.5
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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