Geometry & MOs

Info

ID:	167575
PubChem CID:	74846342
Reduced:	ClFNO3H23C24 (1)
Stoich.:	ABCD3E23F24 (1)
Weight, g/mol:	438.1591
ΔH_f, kcal/mol:	-127.72
Dipole, Da:	4.62
IP(EA), eV:	-9.44(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-fluorophenyl)methyl]-4-nitro-N-[(4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)methyl]benzamide

Drug info:

PubChemData

Smile

C1CCC2C(C1)C(=O)C(=CO2)CN(CC3=CC=C(C=C3)F)C(=O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations