Geometry & MOs

Info

ID:

435877

PubChem CID:

135192657

Reduced:

N2H70C83 (1)

Stoich.:

A2B70C83 (1)

Weight, g/mol:

349.204179

ΔHf, kcal/mol:

242.51

Dipole, Da:

1.06

IP(EA), eV:

 -7.86(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-ethyl-8-[(E)-hex-1-enyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenylmethanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)C3=CC4=C(C=C3)C5=C(C46C7=C(C=CC(=C7)N(C8=CC=C(C=C8)C)C9=CC=C(C=C9)C)C1=C6C=C(C=C1)N(C1=CC=C(C=C1)C)C1=CC=C(C=C1)C)C=C(C=C5)C(C1=CC=C(C=C1)C)C1=CC=C(C=C1)C

DOS

IR

Vibrations