Geometry & MOs

Info

ID:	330542
PubChem CID:	127247949
Reduced:	N3O4C18H27 (1)
Stoich.:	A3B4C18D27 (1)
Weight, g/mol:	349.21139
ΔH_f, kcal/mol:	-152.02
Dipole, Da:	3.11
IP(EA), eV:	-8.52(0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-acetyl-4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide

Drug info:

PubChemData

Smile

CC(=O)N1CCN(CC(C1)C(=O)NC)CC2=C(C=C(C=C2)OC)OC

DOS

IR

Vibrations