Molecule

ID:119988

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄N₂O₅
Molecular Mass
218.20716
Exact Mass
218.09027156
Charge
0
InChI
InChI=1S/C6H12N2O.C2H2O4/c1-7-6(9)5-3-2-4-8-5;3-1(4)2(5)6/h5,8H,2-4H2,1H3,(H,7,9);(H,3,4)(H,5,6)/t5-;/m0./s1
InChIKey
ZZUOQZBPGDAKBZ-JEDNCBNOSA-N
Canonic Smiles
OC(=O)C(=O)O.CNC(=O)[C@@H]1CCCN1
Isomeric Smiles
C(=O)(C(=O)O)O.C(=O)([C@H]1NCCC1)NC
Calculated Properties
JChem
Acid pKa
15.962976
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.8866143
LogD (pH = 7.4)
-3.030221
Log P
-0.68040794
Molar Refractivity
34.7832
Polarizability
13.794192
Polar Surface Area
41.13
Rotatable Bonds
2
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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