Geometry & MOs

Info

ID:	245588
PubChem CID:	99455474
Reduced:	SO3N5C21H23 (1)
Stoich.:	AB3C5D21E23 (1)
Weight, g/mol:	452.315127
ΔH_f, kcal/mol:	-31.56
Dipole, Da:	5.45
IP(EA), eV:	-9.14(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-adamantyl)-N-[2-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-2-oxoethyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N(C)S(=O)(=O)C2=CC=CC(=C2)C(=O)NCCNC3=NC=CN=C3

DOS

IR

Vibrations