Geometry & MOs

Info

ID:	422207
PubChem CID:	135117400
Reduced:	OCl2N4C12H14 (1)
Stoich.:	AB2C4D12E14 (1)
Weight, g/mol:	407.182062
ΔH_f, kcal/mol:	3.83
Dipole, Da:	2.12
IP(EA), eV:	-9.36(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4aR,8aR)-4a-hydroxy-7-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone

Drug info:

PubChemData

Smile

C1=CN=C(N1)CN(CCO)CC2=C(C=NC=C2Cl)Cl

DOS

IR

Vibrations