Geometry & MOs

Info

ID:	169544
PubChem CID:	75118501
Reduced:	N4O4C18H21 (1)
Stoich.:	A4B4C18D21 (1)
Weight, g/mol:	454.178311
ΔH_f, kcal/mol:	-60.55
Dipole, Da:	7.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.742488
Charge, e:	0

Chem-info

IUPAC name:

N-[(3-chloro-4-fluorophenyl)methyl]-2-(7,8-dimethoxy-4-oxo-2,4a,5,5a,6,7,8,9,9a,9b-decahydro-1H-pyrimido[5,4-b]indol-3-yl)acetamide

Drug info:

PubChemData

Smile

COC1=CC2=C3C(C(=O)[N+](=CN3)CC(=O)NCC4CC4)N=C2C=C1OC

DOS

IR

Vibrations