Geometry & MOs

Info

ID:	192015
PubChem CID:	78213760
Reduced:	O2N5C23H28 (1)
Stoich.:	A2B5C23D28 (1)
Weight, g/mol:	425.187005
ΔH_f, kcal/mol:	-11.76
Dipole, Da:	4.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.836475
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-N-[(6-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide

Drug info:

PubChemData

Smile

CCC1=C(N(C2=NC3=[N+](C(=O)N(C(=O)C3N12)C)C)C4CCCCC4)C5=CC=CC=C5

DOS

IR

Vibrations