Geometry & MOs

Info

ID:	134630
PubChem CID:	51730043
Reduced:	OSN3H23C30 (1)
Stoich.:	ABC3D23E30 (1)
Weight, g/mol:	327.231063
ΔH_f, kcal/mol:	160.34
Dipole, Da:	6.19
IP(EA), eV:	-8.53(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide

Drug info:

PubChemData

Smile

C1CC1C(=C(C#N)C#N)[C@@H]2[C@H]3C=CC4=CC=CC=C4N3[C@H]([C@@H]2C5=CC=CS5)C(=O)C6=CC=CC=C6

DOS

IR

Vibrations