Molecule

ID:37574

General Information
Structure
Molecular Formula
C₈H₁₆N₂O₃
Molecular Mass
188.22424
Exact Mass
188.11609238
Charge
0
InChI
InChI=1S/C8H16N2O3/c1-4-13-7(11)5-9-8(2,3)6-10-12/h6,9,12H,4-5H2,1-3H3/b10-6+
InChIKey
TUILDKIVQAROHZ-UXBLZVDNSA-N
Canonic Smiles
CCOC(=O)CNC(/C=N/O)(C)C
Isomeric Smiles
C(=N\O)/C(C)(C)NCC(=O)OCC
Calculated Properties
JChem
Acid pKa
9.24955
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.01311889
LogD (pH = 7.4)
0.110512644
Log P
0.118183814
Molar Refractivity
48.4838
Polarizability
19.21752
Polar Surface Area
70.92
Rotatable Bonds
6
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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