Geometry & MOs

Info

ID:

165083

PubChem CID:

74498601

Reduced:

N2O2C27H31 (1)

Stoich.:

A2B2C27D31 (1)

Weight, g/mol:

368.222569

ΔHf, kcal/mol:

-22.05

Dipole, Da:

9.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.128423

Charge, e:

 1

Chem-info

IUPAC name:

2-[4-(2-methylbut-2-enyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-7-yl]-1-phenoxypropan-2-ol

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2C3=CC4=C(CCC4)C=C3C=C(C2=O)C[NH+]5CC6CCC5C6

DOS

IR

Vibrations