Geometry & MOs

Info

ID:	186646
PubChem CID:	77460932
Reduced:	S2N4O5C30H38 (1)
Stoich.:	A2B4C5D30E38 (1)
Weight, g/mol:	460.226312
ΔH_f, kcal/mol:	-164.36
Dipole, Da:	11.43
IP(EA), eV:	-8.24(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1-adamantyl)-2-[4-(2-phenanthren-9-ylethynyl)triazol-1-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1)C2=NC=C(S2)C3=C4CCC(C4=CC=C3)NS(=O)(=O)CCN5CCC(CC5)CC(=O)O)N

DOS

IR

Vibrations