Geometry & MOs

Info

ID:

124976

PubChem CID:

50905923

Reduced:

N13O16C69H121 (1)

Stoich.:

A13B16C69D121 (1)

Weight, g/mol:

785.466513

ΔHf, kcal/mol:

-807.46

Dipole, Da:

3.04

IP(EA), eV:

 -8.88(-0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl henicosanoate

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N2CC(C[C@@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CO)C)OCCOC(=O)N3CCN(CC3)C

DOS

IR

Vibrations