Molecule

ID:69045

General Information
Structure
Molecular Formula
C₁₂H₂₂N₂O₄
Molecular Mass
258.31408
Exact Mass
258.15795719
Charge
0
InChI
InChI=1S/C12H22N2O4/c1-11(2,3)18-10(16)14-12(9(15)17-4)5-7-13-8-6-12/h13H,5-8H2,1-4H3,(H,14,16)
InChIKey
XWBFIPVPQLAHMA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1(CCNCC1)NC(=O)OC(C)(C)C
Isomeric Smiles
N1CCC(CC1)(C(=O)OC)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.4143715
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.7755523
LogD (pH = 7.4)
-1.5323663
Log P
0.3624212
Molar Refractivity
65.8417
Polarizability
26.354218
Polar Surface Area
76.66
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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