Geometry & MOs

Info

ID:	167577
PubChem CID:	74846344
Reduced:	FNO4C22H22 (1)
Stoich.:	ABC4D22E22 (1)
Weight, g/mol:	472.120128
ΔH_f, kcal/mol:	-134.11
Dipole, Da:	1.76
IP(EA), eV:	-9.31(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-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=CO4

DOS

IR

Vibrations