Geometry & MOs

Info

ID:	189058
PubChem CID:	77811460
Reduced:	ClN4O4C13H14 (1)
Stoich.:	AB4C4D13E14 (1)
Weight, g/mol:	401.212157
ΔH_f, kcal/mol:	-106.53
Dipole, Da:	4.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.065833
Charge, e:	0

Chem-info

IUPAC name:

1-[3-chloro-2-(5-ethyl-5-methylcyclohexa-1,3-dien-1-yl)phenyl]-1-morpholin-2-ylpent-4-en-1-ol

Drug info:

PubChemData

Smile

C1=CC2=NC(=O)C(=O)[N+](=C2C=C1N3C=CN=C3)CCO.O.Cl

DOS

IR

Vibrations