Geometry & MOs

Info

ID:	153496
PubChem CID:	56312727
Reduced:	SN2O2C12H13 (2)
Stoich.:	AB2C2D12E13 (2)
Weight, g/mol:	453.166411
ΔH_f, kcal/mol:	-85.62
Dipole, Da:	3.64
IP(EA), eV:	-8.29(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NS(=O)(=O)C2=C(SC=C2)C(=O)N3CCC(CC3)C(=O)NCC4=CN=CC=C4

DOS

IR

Vibrations