Geometry & MOs

Info

ID:	444075
PubChem CID:	135261221
Reduced:	F3N3O4H22C23 (1)
Stoich.:	A3B3C4D22E23 (1)
Weight, g/mol:	458.035561
ΔH_f, kcal/mol:	-237.12
Dipole, Da:	3.22
IP(EA), eV:	-8.79(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-2-acetyl-3-amino-4,4,4-trichloro-N-(pyren-1-ylmethyl)but-2-enamide

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)C(=O)OC)NC2=NC=CC3=C2N(CCO3)CC4=CC=C(O4)C(F)(F)F

DOS

IR

Vibrations