Geometry & MOs

Info

ID:

139501

PubChem CID:

52543063

Reduced:

N3O3C21H34 (1)

Stoich.:

A3B3C21D34 (1)

Weight, g/mol:

263.115758

ΔHf, kcal/mol:

-120.39

Dipole, Da:

4.26

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.771721

Charge, e:

 0

Chem-info

IUPAC name:

3-methylbutyl (E)-3-(3-nitrophenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CCN(C[C@H]1COC2=CC=CC=C2O1)C(=O)NCC(C)(C)[NH+]3CCCCC3

DOS

IR

Vibrations