Geometry & MOs

Info

ID:	167280
PubChem CID:	74802504
Reduced:	O4N5C29H34 (1)
Stoich.:	A4B5C29D34 (1)
Weight, g/mol:	371.200905
ΔH_f, kcal/mol:	-50.91
Dipole, Da:	5.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.277615
Charge, e:	0

Chem-info

IUPAC name:

4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine

Drug info:

PubChemData

Smile

CN(C)C1=[NH+]C2=C(C=CC(=C2C=C1CN(CC3CCCO3)C(=O)C4=CC=C(C=C4)N5C=CC=N5)OC)OC

DOS

IR

Vibrations