Geometry & MOs

Info

ID:	167539
PubChem CID:	74844509
Reduced:	ON4C26H30 (1)
Stoich.:	AB4C26D30 (1)
Weight, g/mol:	420.265102
ΔH_f, kcal/mol:	49.41
Dipole, Da:	4.61
IP(EA), eV:	-8.66(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-7-yl]-3-phenylpropan-1-ol

Drug info:

PubChemData

Smile

CC=C(C)CN1CCC(CC1)C2=NC(=NC=C2C3=CC(=CC=C3)OC)C4=CC=NC=C4

DOS

IR

Vibrations