Geometry & MOs

Info

ID:

79578

PubChem CID:

49829588

Reduced:

N3O6C23H34 (1)

Stoich.:

A3B6C23D34 (1)

Weight, g/mol:

435.120095

ΔHf, kcal/mol:

-281.32

Dipole, Da:

4.07

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.760969

Charge, e:

 1

Chem-info

IUPAC name:

2,3-dihydro-1,4-benzodioxin-3-ylmethyl-[(7-methylsulfanyl-2-thiophen-2-ylquinolin-3-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)[O-])NC(=O)C

DOS

IR

Vibrations