Geometry & MOs

Info

ID:

146803

PubChem CID:

53752856

Reduced:

ON2C16H21 (1)

Stoich.:

AB2C16D21 (1)

Weight, g/mol:

189.078979

ΔHf, kcal/mol:

-31.34

Dipole, Da:

5.5

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.014887

Charge, e:

 0

Chem-info

IUPAC name:

2-methoxy-4-(oxiran-2-ylmethyl)benzonitrile

Drug info:

PubChemData

Smile

CC1=C(C(=O)[N+]2=CC=CC=C2N1)CC3CCCCC3

DOS

IR

Vibrations