Geometry & MOs

Info

ID:	162255
PubChem CID:	57394078
Reduced:	NPO3C24H24 (1)
Stoich.:	ABC3D24E24 (1)
Weight, g/mol:	526.169112
ΔH_f, kcal/mol:	-105.33
Dipole, Da:	2.3
IP(EA), eV:	-8.37(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(2,3-dimethoxyphenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(C2=C3C=CC=CC3=CC4=CC=CC=C42)P(=O)(OC)OC

DOS

IR

Vibrations