Geometry & MOs

Info

ID:	308084
PubChem CID:	125316887
Reduced:	NO4C29H37 (1)
Stoich.:	AB4C29D37 (1)
Weight, g/mol:	406.138953
ΔH_f, kcal/mol:	-141.47
Dipole, Da:	4.89
IP(EA), eV:	-8.41(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-nitro-N-[(7R)-5-oxo-2-(2-phenylethyl)-6,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)/C=C\C(=O)N2CC[C@]3(CCCC[C@@H]3[C@H]2C4=C(C=CC(=C4)OC)OC)O

DOS

IR

Vibrations