Geometry & MOs

Info

ID:	165251
PubChem CID:	74521511
Reduced:	OS2N6C18H18 (1)
Stoich.:	AB2C6D18E18 (1)
Weight, g/mol:	458.22621
ΔH_f, kcal/mol:	106.31
Dipole, Da:	7.42
IP(EA), eV:	-9.25(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(1-adamantyl)ethyl-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C(=NN=N2)SC(C)C3=NC(=O)C4C(=C(SC4=N3)C)C

DOS

IR

Vibrations