Geometry & MOs

Info

ID:	175428
PubChem CID:	75903750
Reduced:	ON6C16H23 (1)
Stoich.:	AB6C16D23 (1)
Weight, g/mol:	448.179835
ΔH_f, kcal/mol:	64.94
Dipole, Da:	10.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.143984
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1CCCC[NH+]1CC2=CC=C(C=C2)NC(=O)CN3C=NN=N3

DOS

IR

Vibrations