Geometry & MOs

Info

ID:	69170
PubChem CID:	46530153
Reduced:	S2N4O4H20C23 (1)
Stoich.:	A2B4C4D20E23 (1)
Weight, g/mol:	443.199111
ΔH_f, kcal/mol:	-22.33
Dipole, Da:	6.48
IP(EA), eV:	-8.64(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1-adamantyl)-2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)COC(=O)C3=CC=CC=C3SCC4=NC(=NO4)C

DOS

IR

Vibrations