Geometry & MOs

Info

ID:	169598
PubChem CID:	75123636
Reduced:	N3O7C22H22 (1)
Stoich.:	A3B7C22D22 (1)
Weight, g/mol:	407.090824
ΔH_f, kcal/mol:	-186.91
Dipole, Da:	5.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.796856
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)NC(=O)COC(=O)C[N+]2=NC(=O)C3=CC=CC=C3C2=O)OCC

DOS

IR

Vibrations