Molecule

ID:39134

General Information
Structure
Molecular Formula
C₁₂H₁₈N₂O₄
Molecular Mass
254.28232
Exact Mass
254.12665707
Charge
0
InChI
InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-7-8(6-13)5-9(14)10(15)17-4/h8-9H,5,7H2,1-4H3/t8-,9-/m0/s1
InChIKey
GHLKJIQVORAVHE-IUCAKERBSA-N
Canonic Smiles
N#C[C@H]1CN([C@@H](C1)C(=O)OC)C(=O)OC(C)(C)C
Isomeric Smiles
[C@@H]1(CN([C@@H](C1)C(=O)OC)C(=O)OC(C)(C)C)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.7685465
LogD (pH = 7.4)
0.7685465
Log P
0.7685465
Molar Refractivity
62.8937
Polarizability
24.718239
Polar Surface Area
79.63
Rotatable Bonds
4
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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