Geometry & MOs

Info

ID:

150679

PubChem CID:

53790373

Reduced:

NPSiO9C37H47 (1)

Stoich.:

ABCD9E37F47 (1)

Weight, g/mol:

210.148061

ΔHf, kcal/mol:

-297.19

Dipole, Da:

4.29

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.756125

Charge, e:

 0

Chem-info

IUPAC name:

1-(3,3-dimethyl-2-nitrosobutyl)-3-ethyl-1,2,4-triazole

Drug info:

PubChemData

Smile

CC(C[C@@H]1[C@H]2CC(=O)[N+]2(C=C1COP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)OC)O[Si](C)(C)C(C)(C)C

DOS

IR

Vibrations