Geometry & MOs

Info

ID:	167343
PubChem CID:	74812054
Reduced:	SN3O3C22H34 (1)
Stoich.:	AB3C3D22E34 (1)
Weight, g/mol:	428.191149
ΔH_f, kcal/mol:	-101.45
Dipole, Da:	8.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753451
Charge, e:	0

Chem-info

IUPAC name:

7-[4-(difluoromethoxy)phenyl]-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

Drug info:

PubChemData

Smile

C1CC(OC1)CNC(=O)C2CC[NH+](CC2)C3CCN(CC3)C(=O)CC4=CSC=C4

DOS

IR

Vibrations