Geometry & MOs

Info

ID:	225997
PubChem CID:	87246567
Reduced:	ON2C12H15 (1)
Stoich.:	AB2C12D15 (1)
Weight, g/mol:	471.170668
ΔH_f, kcal/mol:	45.68
Dipole, Da:	4.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.773859
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[2-[4-(aziridine-1-carbonyl)-1H-pyrrol-2-yl]pyridin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)urea

Drug info:

PubChemData

Smile

C1CN([C+]=N1)CC(CC2=CC=CC=C2)O

DOS

IR

Vibrations