Geometry & MOs

Info

ID:	217735
PubChem CID:	85088295
Reduced:	NOC27H39 (1)
Stoich.:	ABC27D39 (1)
Weight, g/mol:	401.141866
ΔH_f, kcal/mol:	-76.59
Dipole, Da:	5.69
IP(EA), eV:	-7.74(0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-chlorophenyl)-7-(3-fluorophenyl)-10-methyl-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodecan-5-one

Drug info:

PubChemData

Smile

CC1CCC2=C(C3C(N2C1)CC4C3(CCC5C4CCC6=CC(=O)CCC56C)C)C

DOS

IR

Vibrations