Geometry & MOs

Info

ID:	39339
PubChem CID:	8140365
Reduced:	BrN2O2C19H24 (1)
Stoich.:	AB2C2D19E24 (1)
Weight, g/mol:	397.272927
ΔH_f, kcal/mol:	-19.38
Dipole, Da:	2.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.998922
Charge, e:	0

Chem-info

IUPAC name:

2-(1-adamantyl)-N-[2-[[2-[(dimethylamino)methyl]phenyl]methylamino]-2-oxoethyl]acetamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NCC1=CC=CC=C1C[NH+](C)C)OC2=CC=C(C=C2)Br

DOS

IR

Vibrations