Geometry & MOs

Info

ID:	297152
PubChem CID:	117610560
Reduced:	ClN4O4C20H27 (1)
Stoich.:	AB4C4D20E27 (1)
Weight, g/mol:	447.138341
ΔH_f, kcal/mol:	-122.29
Dipole, Da:	5.02
IP(EA), eV:	-8.41(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[2-[4-chloro-5-(2,5-dihydrothiophen-3-yl)-2-methoxyanilino]acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1NCC(=O)N2CCN(CC2)C(=O)C=C)N3CCOCC3)Cl

DOS

IR

Vibrations