Geometry & MOs

Info

ID:	167627
PubChem CID:	74849260
Reduced:	BrFNO2H13C15 (1)
Stoich.:	ABCD2E13F15 (1)
Weight, g/mol:	453.201219
ΔH_f, kcal/mol:	-41.56
Dipole, Da:	2.07
IP(EA), eV:	-9.13(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-methoxyphenyl)ethyl]-5-(4-nitrobenzoyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC(=NO)C1=CC(=CC=C1)OCC2=C(C=CC(=C2)Br)F

DOS

IR

Vibrations