Geometry & MOs

Info

ID:	155878
PubChem CID:	56368065
Reduced:	S2O3N4C22H30 (1)
Stoich.:	A2B3C4D22E30 (1)
Weight, g/mol:	424.17254
ΔH_f, kcal/mol:	-135.59
Dipole, Da:	3.33
IP(EA), eV:	-8.72(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[2-(3-bromo-1-adamantyl)acetyl]piperidin-3-yl]butanamide

Drug info:

PubChemData

Smile

CCCC(=O)NC1CCCN(C1)C(=O)CSCC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2

DOS

IR

Vibrations