Geometry & MOs

Info

ID:	268369
PubChem CID:	103599107
Reduced:	FO3N4H17C19 (1)
Stoich.:	AB3C4D17E19 (1)
Weight, g/mol:	399.170668
ΔH_f, kcal/mol:	-4.24
Dipole, Da:	6.86
IP(EA), eV:	-9.01(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-fluoro-2-nitrophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=NC2=CC=CC=C2N1CCNC(=O)C=CC3=C(C=C(C=C3)F)[N+](=O)[O-]

DOS

IR

Vibrations