Geometry & MOs

Info

ID:	192219
PubChem CID:	78247117
Reduced:	O2N5F7H20C25 (1)
Stoich.:	A2B5C7D20E25 (1)
Weight, g/mol:	460.0077
ΔH_f, kcal/mol:	-366.2
Dipole, Da:	3.99
IP(EA), eV:	-8.28(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate

Drug info:

PubChemData

Smile

CC1=C(C2=CC=CC=C2N1)CCN3C4C(C(=O)NC3=O)C(NC(=N4)C5=CC(=CC=C5)F)(C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations