Geometry & MOs

Info

ID:	167269
PubChem CID:	74799290
Reduced:	NO5C23H32 (1)
Stoich.:	AB5C23D32 (1)
Weight, g/mol:	447.147545
ΔH_f, kcal/mol:	-163.31
Dipole, Da:	3.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.000390
Charge, e:	1

Chem-info

IUPAC name:

[4-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-7-yl]-pyridin-3-ylmethanol

Drug info:

PubChemData

Smile

CCOC(=O)C1(CCC[NH+](C1)CC2=CC=C(O2)COC)CCOC3=CC=CC=C3

DOS

IR

Vibrations