Molecule

ID:38549

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₄
Molecular Mass
214.21846
Exact Mass
214.09535694
Charge
0
InChI
InChI=1S/C9H14N2O4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4H2,1-3H3,(H,11,14)(H,12,13)/t6-/m0/s1
InChIKey
IVKMLPKBZQTAMQ-LURJTMIESA-N
Canonic Smiles
N#CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
[C@H](CC#N)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.4442365
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7156925
LogD (pH = 7.4)
-3.0618026
Log P
0.32952303
Molar Refractivity
50.385
Polarizability
19.728384
Polar Surface Area
99.42
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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