Geometry & MOs

Info

ID:	432513
PubChem CID:	135172646
Reduced:	ClO2N8C33H39 (1)
Stoich.:	AB2C8D33E39 (1)
Weight, g/mol:	167.094629
ΔH_f, kcal/mol:	-3.02
Dipole, Da:	2.76
IP(EA), eV:	-8.57(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(methoxymethyl)-2,5-dihydropyrrol-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CCCN1CCC2=C(C1)N=C(N2C)C(=O)NC3=CC=CC(=C3C)C4=C(C(=CC=C4)NC(=O)C5=NC6=C(N5C)CCN(C6)C)Cl

DOS

IR

Vibrations