|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
3
|
Hydrogen bond donors
|
0
|
Rotatable bonds
|
4
|
Topological polar surface area
|
66.69
|
Molecular weight
|
377.17
|
XLogP
|
3.35
|
No. Lipinski's rules broken
|
0
|
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
CN1CCN(CC1)C(=O)C1=C(c2ccccc2)c2c(C1C)ccc(c2)[N+](=O)[O-]
|
Isomeric SMILES
|
CN1CCN(CC1)C(=O)C1=C(c2ccccc2)c2c(C1C)ccc(c2)[N+](=O)[O-]
|
InChI
|
InChI=1S/C22H23N3O3/c1-15-18-9-8-17(25(27)28)14-19(18)21(16-6-4-3-5-7-16)20(15)22(26)24-12-10-23(2)11-13-24/h3-9,14-15H,10-13H2,1-2H3
|
InChI Key
|
BBPOBHFPZPRPGB-UHFFFAOYSA-N
|
|
|