Geometry & MOs

Info

ID:	426075
PubChem CID:	135136350
Reduced:	N3O6H19C20 (1)
Stoich.:	A3B6C19D20 (1)
Weight, g/mol:	352.164774
ΔH_f, kcal/mol:	-191.98
Dipole, Da:	2.98
IP(EA), eV:	-9.2(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-benzyl-N-[(3S)-7-methanimidoyl-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]-1,2,4-triazole-3-carboxamide

Drug info:

PubChemData

Smile

COC(=O)NC1=CC=C(C=C1)C(CN2C(=O)C(=O)N(C2=O)CC3=CC=CC=C3)O

DOS

IR

Vibrations