Geometry & MOs

Info

ID:	193517
PubChem CID:	78403461
Reduced:	NO3C25H30 (1)
Stoich.:	AB3C25D30 (1)
Weight, g/mol:	392.199247
ΔH_f, kcal/mol:	-53.92
Dipole, Da:	18.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.786805
Charge, e:	1

Chem-info

IUPAC name:

[3-(2-chlorophenyl)-7-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-8-yl]methyl-dipropylazanium

Drug info:

PubChemData

Smile

CC[NH+](CC1C(CCC2C1OC=C(C2=O)C3=CC=CC=C3)O)CC4=CC=CC=C4

DOS

IR

Vibrations