Geometry & MOs

Info

ID:	179097
PubChem CID:	76432847
Reduced:	O4N5C30H37 (1)
Stoich.:	A4B5C30D37 (1)
Weight, g/mol:	426.170333
ΔH_f, kcal/mol:	-104.33
Dipole, Da:	3.94
IP(EA), eV:	-8.45(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3-fluorophenyl)methyl]-3-[3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]urea

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CN2CC(CC(C2)C(=O)NC3=CC4=C(CCC4)C=C3)C(=O)NCCC5=CN=CN5)OC

DOS

IR

Vibrations