Geometry & MOs

Info

ID:	165128
PubChem CID:	74503445
Reduced:	N3O5C20H32 (1)
Stoich.:	A3B5C20D32 (1)
Weight, g/mol:	376.169939
ΔH_f, kcal/mol:	-187.38
Dipole, Da:	8.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759798
Charge, e:	0

Chem-info

IUPAC name:

[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-quinolin-2-ylmethanone

Drug info:

PubChemData

Smile

CC(C)N(CCO)C(=O)CC1C(=O)NCC[NH+]1CC2=C(C=C(C=C2)OC)OC

DOS

IR

Vibrations