Geometry & MOs

Info

ID:	165976
PubChem CID:	74621019
Reduced:	N4O4C25H36 (1)
Stoich.:	A4B4C25D36 (1)
Weight, g/mol:	456.143153
ΔH_f, kcal/mol:	-160.47
Dipole, Da:	7.96
IP(EA), eV:	-8.97(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(3,4-difluorophenyl)-3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,2,4-triazinan-5-one

Drug info:

PubChemData

Smile

CCCN1C2C(C(CC(N2)C3CC3)C(=O)NC4=C(C=CC(=C4)C(C)(C)C)OC)C(=O)NC1=O

DOS

IR

Vibrations