Geometry & MOs

Info

ID:	64569
PubChem CID:	29202975
Reduced:	SN3O3C19H23 (1)
Stoich.:	AB3C3D19E23 (1)
Weight, g/mol:	405.205242
ΔH_f, kcal/mol:	-97.25
Dipole, Da:	3.64
IP(EA), eV:	-8.59(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)NC(=O)CNC(=O)CNC(=O)C2=CC=CS2

DOS

IR

Vibrations