Molecule

ID:44623

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₃O₅
Molecular Mass
335.35504
Exact Mass
335.14812079
Charge
0
InChI
InChI=1S/C16H21N3O5/c1-16(2,3)24-15(21)18-8-6-17(7-9-18)14-5-4-13(19(22)23)10-12(14)11-20/h4-5,10-11H,6-9H2,1-3H3
InChIKey
PYEZKRCRVDWREL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1N1CCN(CC1)C(=O)OC(C)(C)C)[N+](=O)[O-]
Isomeric Smiles
c1cc(c(cc1[N+](=O)[O-])C=O)N1CCN(CC1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.481041
LogD (pH = 7.4)
2.481041
Log P
2.481041
Molar Refractivity
90.1458
Polarizability
33.061043
Polar Surface Area
95.67
Rotatable Bonds
5
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