Geometry & MOs

Info

ID:

150702

PubChem CID:

53790397

Reduced:

O19C36H37 (1)

Stoich.:

A19B36C37 (1)

Weight, g/mol:

695.259128

ΔHf, kcal/mol:

-696.26

Dipole, Da:

7.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.379164

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 5-[3-[benzoyl(butoxy)amino]-2-nitro-4-phenylbenzoyl]-5-hydroxy-1-[(4-methoxyphenyl)methyl]-4H-triazole-4-carboxylate

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1CCC(C([C@@H]2[C@H](C(=O)C(=O)C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O

DOS

IR

Vibrations