Geometry & MOs

Info

ID:

318391

PubChem CID:

126651071

Reduced:

N5O21C47H51 (1)

Stoich.:

A5B21C47D51 (1)

Weight, g/mol:

442.140783

ΔHf, kcal/mol:

-728.18

Dipole, Da:

8.0

IP(EA), eV:

 -9.4(-2.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[4-chloro-5-methyl-2-[3-(morpholine-4-carbonyl)phenyl]phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)O[C@@H]2CCC[C@@H]2OC3=C(C=C(C(=C3)[N+](=O)[O-])COC4=CC5=C(C=C4)C=C(C(=O)O5)C(=O)NC6CCC(CC6)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

DOS

IR

Vibrations