Geometry & MOs

Info

ID:	167184
PubChem CID:	74793006
Reduced:	OSN5C22H29 (1)
Stoich.:	ABC5D22E29 (1)
Weight, g/mol:	379.202168
ΔH_f, kcal/mol:	21.43
Dipole, Da:	3.67
IP(EA), eV:	-9.08(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[3-(5-methylfuran-2-yl)butyl]-7-pyridin-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol

Drug info:

PubChemData

Smile

CCCCCN1C2NN=C(N2C3CCCCC3C1=O)SCC4=CC=C(C=C4)C#N

DOS

IR

Vibrations