Geometry & MOs

Info

ID:	128649
PubChem CID:	51053217
Reduced:	N3O3C17H18 (1)
Stoich.:	A3B3C17D18 (1)
Weight, g/mol:	417.120382
ΔH_f, kcal/mol:	-51.95
Dipole, Da:	2.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.111084
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-chloro-3-[[5-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1,2,4-oxadiazol-3-yl]methyl]benzoate

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=C(C=C1)C2=[N+](NC(C2)C3=CC=CO3)C(=O)C

DOS

IR

Vibrations