Geometry & MOs

Info

ID:	154103
PubChem CID:	56313491
Reduced:	S2N3O3C21H29 (1)
Stoich.:	A2B3C3D21E29 (1)
Weight, g/mol:	456.196154
ΔH_f, kcal/mol:	-92.18
Dipole, Da:	4.65
IP(EA), eV:	-8.46(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NS(=O)(=O)C2=C(SC=C2)C(=O)N3CCCN(CC3)C(C)(C)C

DOS

IR

Vibrations