Molecule

ID:39130

General Information
Structure
MolImage
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+/m1/s1
InChIKey
GHLKJIQVORAVHE-BDAKNGLRSA-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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation