Geometry & MOs

Info

ID:	135325
PubChem CID:	51851287
Reduced:	O3N4C18H25 (1)
Stoich.:	A3B4C18D25 (1)
Weight, g/mol:	423.12833
ΔH_f, kcal/mol:	-65.51
Dipole, Da:	4.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755496
Charge, e:	1

Chem-info

IUPAC name:

1-adamantyl-[[4-(2-amino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methyl]azanium

Drug info:

PubChemData

Smile

CC1=NN(C=C1CN2CCN(CC2)C(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])C

DOS

IR

Vibrations